Part 1

AIP CONFERENCE PROCEEDINGS 1512
EDITORS
A. K. Chauhan
Chitra Murli
S. C. Gadkari
SOLID STATE PHYSICS
Proceedings of the 57th DAE Solid State Physics Symposium 2012
Indian Institute of Technology, Bombay, Mumbai, India 3 7 December 2012
Solid State Physics (India) Vol. 57 (2012)
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Chauhan
Murli
Gadkari
1512
ISBN 978-0-7354-1133-3
ISSN 0094-243X
SOLID STATE PHYSICS
To learn more about the AIP Conference Proceedings Series,
please visit http://proceedings.aip.org
Melville, New York, 2013
AIP | CONFERENCE PROCEEDINGS 1512
EDITORS
A. K. Chauhan
Chitra Murli
S. C. Gadkari
Bhabha Atomic Research Centre, Mumbai, India
SOLID STATE PHYSICS
Indian Institute of Technology, Bombay, Mumbai, India 3 7 December 2012
All papers have been peer reviewed.
SPONSORING ORGANIZATIONS
Board of Research in Nuclear Sciences
Department of Atomic Energy
Government of India
Editors
A. K. Chauhan
Chitra Murli
S. C. Gadkari
Bhabha Atomic Research Centre
Mumbai, India
E-mail: akchau@barc.gov.in
cmurli@barc.gov.in
gadkari@barc.gov.in
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ISBN 978-0-7354-1133-3
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v

AIP Conference Proceedings, Volume 1512
Proceedings of the 57th DAE Solid State Physics Symposium

Table of Contents
Preface: Solid State Physics Symposium
A. K. Chauhan, Chitra Murli, and S. C. Gadkari

1
Committees 3

INVITED TALKS

Connecting jamming and depinning transitions
C. Reichhardt, Z. Nussinov, and C. J. Olson Reichhardt

7
Vibrational properties of zincblende structured ternary alloys
Mala N. Rao

11
Interesting spectral evolution in Fe-based superconductors

Kalobaran Maiti, Ganesh Adhikary, Nishaina Sahadev, Deep Narayan Biswas, R. Bindu,
N. Kumar, C. S. Yadav, A. Thamizhavel, S. K. Dhar, and P. L. Paulose

15
The vortex explosion transition
M. N. Kunchur, M. Liang, and A. Gurevich

19
Unidirectional crystallization of charged colloids
Junpei Yamanaka and Akiko Toyotama

22
Magnetic Compton scattering: A reliable probe to investigate magnetic properties
B. L. Ahuja

26
Development of magnetoresistive thin film sensor for magnetic field sensing applications
P. Chowdhury

30
Core/shell nano-structuring of metal oxide semiconductors and their photocatalytic studies
S. Balakumar and R. Ajay Rakkesh

34

vi

CONTRIBUTED PAPERS
A. PHASE TRANSITIONS

Studies on melt-quenched AgInSbTe system
C. Rangasami, Mahaveer K. Jain, and S. Kasiviswanathan

38
High-pressure electrical resistivity studies on FeSe
2
and FeTe
2

G. Parthasarathy, D. K. Sharma, Y. K. Sharma, and Usha Chandra

40
Investigation of dielectric and structural behaviour of lead free (Ba
1x
Cax)(Zr
0.05
Ti
0.95
)O
3

ceramics
Kamal Jain, Gurvinderjit Singh, G. K. Upadhyaya, and V. S. Tiwari

42
Influence of anthracene doping on the order-disorder phase transition in phenanthrene
Rajul Ranjan Choudhury, R. Chitra, Lata Panicker, and V. B. Jayakrishnan

44
Study of structural phase transition and optical properties in BiFeO
3
-BiMnO
3
thin films
V. Annapu Reddy and R. Nath

46
HCP to omega martensitic phase transformation pathway in pure Zr
Partha S. Ghosh, A. Arya, and G. K. Dey

48
Pressure induced phase transition in NaNbO
3

S. K. Mishra, R. Mittal, S. L. Chaplot, and Thomas Hansen

50
Liquid-vapor phase diagram of metals using EAM potential
Chandrani Bhattacharya

52
Role of amphiphilic molecule on liquid crystal phases
Kaustabh Dan, Madhusudan Roy, and Alokmay Datta

54
Stabilisation of SrAl
2
O
4
hexagonal phase at RT in ZnO-SrAl
2
O
4
nanocomposite
V. P. Singh, S. B. Rai, H. Mishra, and Chandana Rath

56
Effect of site selective Ti substitution on the melting point of CuTi alloys
Karabi Ghosh and Manoranjan Ghosh

58
Temperature dependent structural studies of multiferroic La
0.7
Bi
0.3
CrO
3
perovskites
Aga Shahee and N. P. Lalla

60
Dielectric and ferroelectric studies on lead free piezoelectric KNN ceramics
P. Mahesh, Ajeet Kumar, A. R. James, and D. Pamu

62

vii

Structural and elastic properties of Zr
x
Nb
1x
C alloy
Purvee Bhardwaj, Faisal Shareef, Madhu Sarwan, V. Thakre, and Sadhna Singh

64
Structural properties of TiN and TiO at high temperature and pressure
Vasudev Thakre, Sadhna Singh, Purvee Bhardwaj, and Faisal Shareef

66
Effect of high pressure on the structure of LuN
Sanjay K. Singh, P. Rana, V. Nayak, and U. P. Verma

68
High pressure study of Mg
1x
Sr
x
O solid solution
Mamta Chauhan and Dinesh C. Gupta

70
Structural behaviour and thermo-physical properties of PrTe: A model study
M. Faisal Shareef, Madhu Singh, V. Abdul shukoor, and Sadhna Singh

72
FTIR, dielectric and impedance spectroscopic studies on Bi
3.25
La
0.75
Ti
3-x
Zr
x
O
12
(x=0.1, 0.3, 0.5, 0.7
and 1)
N. Thirumal Reddy, N. V. Prasad, G. S. Kumar, and G. Prasad

74
Structural refinement and observation of enhanced magnetic properties of La doped BiFeO
3

Pittala Suresh and S. Srinath

76
High pressure phase transformation in uranium carbide: A first principle study
B. D. Sahoo, K. D. Joshi, and Satish C. Gupta

78
First-principles investigations of equation of states and phase transitions in PaN under pressure
P. Modak and Ashok K. Verma

80
Electronic structure, charge and orbital order and metal-insulator transition in nickelates
D. Misra and A. Taraphder

82
Activation of slip systems and shape changes during deformation of single crystal copper: A
molecular dynamics study
S. Rawat, V. M. Chavan, M. Warrier, S. Chaturvedi, S. Sharma, and R. J. Patel

84
Ab-initio investigations of R3c to Pm3m transition in RAlO
3
(La, Pr and Nd) perovskites under
pressure
Ashok K. Verma and P. Modak

86
High pressure structural investigations of copper metaborate (CuB
2
O
4
)
Pallavi S. Malavi, S. Karmakar, and Surinder M. Sharma

88
Memory effect in SrRu
(1-x)
O
3
(0.01<x<0.07)
Chanchal Sow, D Samal, A. K. Bera, S. M. Yusuf, and P. S. Anil Kumar

90

viii

Synthesis and structural characterization of highly tetragonal (1-x)Bi(Zn
1/2
Ti
1/2
)-xPbTiO
3

piezoceramics
Jyoti Sharma, Rishikesh Pandey, and Akhilesh Kumar Singh

92
Dielectric studies of the blue phase-III liquid crystal
Manoj Marik, B. K. Chaudhuri, and D. Jana

94
Magnetic anomalies in specific heat and dielectric properties of multiferroic GdMnO
3

Puneet Negi, Hemaunt Kumar, H. M. Agrawal, and R. C. Srivastava

96
Antiferromagnetic order in systems with doublet S
tot
= 1/2 ground states
Sambuddha Sanyal, Argha Banerjee, Kedar Damle, and Anders W. Sandvik

98
High pressure behavior of BiMn
2
O
5

K. K. Pandey, H. K. Poswal, Ravi Kumar, and Surinder M. Sharma

100
Delineating overlapping structural and magnetic phase transformations in a Fe-5.93at% Ni alloy
A. Verma, Jung B. Singh, M. Sundararaman, and J. K. Chakravartty

102
Enhanced incompressibility in iron doped nano particles of indium sesquioxide under high
pressure
Nandini Garg, K. K. Pandey, A. K. Mishra, Anshu Singhal, and Surinder M. Sharma

104
Raman spectroscopic studies on TaVO
5

Nilesh P. Salke, Rekha Rao, Jinxia Deng, and Xianran Xing

106
Structural behaviour of Mg, Al and Si doped niobium oxynitrides under high pressures

Bharat Bhooshan Sharma, H. K. Poswal, Surinder M. Sharma, J. V. Yakhmi, Y. Ohashi,
and S. Kikkawa

108

B. SOFT CONDENSED MATTER INCLUDING BIOLOGICAL SYSTEMS

First principles DFT study of weak C-HO bonds in crystalline amino acids under pressure-
alanine
Lavanya M. Ramaniah, C. Kamal, and S. K. Sikka

110
Dynamical motion in SDBS micelles
V. K. Sharma, S. Mitra, and R. Mukhopadhyay

112
Optical and thermal properties of a lyotropic micellar nematic phase
T. N. Govindaiah, H. R. Sreepad, P. M. Sathyanarayana, J. Mahdeva, and Nagappa

114

ix

Role of valence plasmons in transmission of photons through mica membrane in energy range
10-40eV

P. K. Yadav, Shailendra Kumar, R. K. Gupta, M. H. Modi, Pragya Tiwari, G. S. Lodha,
and S. K. Deb

116
Structure of micelles in re-entrant phase of SDS/Al(NO
3
)
3
solutions

Raisa Nadaf, Mahesh Ijjada, Janaky Narayanan, Binoj Kutty, V. K. Aswal, Jayesh R. Bellare,
and P. S. Goyal

118
Surface properties of rhodamine B doped poly (vinyl) alcohol films studied using XPS and AFM
J. Tripathi, S. Tripathi, J. M. Keller, K. Das, and T. Shripathi

120
Nano-Bioglass (NBG) for bone regeneration applications-Preparation and its characterization
D. Durgalakshmi and S. Balakumar

122
Probing interaction of charged nanoparticles with uncharged micelles
Sugam Kumar, V. K. Aswal, and J. Kohlbrecher

124
Free volume dependent fluorescence property of PMMA composite: Positron annihilation studies
V. Ravindrachary, S. D. Praveena, R. F. Bhajantri, Ismayil, and Vincent Crasta

126
Free volume related electrical properties of sodium alginate/LiClO
4
solid polyectrolyte
S. D. Praveena, V. Ravindrachary, R. F. Bhajantri, and Ismayil

128
Study of interaction of ZnO nanoparticles with human serum albumin using fluorescence
spectroscopy
A. Bhogale, N. Patel, J. Mariam, P. M. Dongre, A. Miotello, and D. C. Kothari

130
Permeability studies of redox-sensitive nitroxyl radicals through bilayer lipid membranes

M. Kumara Dhas, A. Milton Franklin Benial, Kazuhiro Ichikawa, Ken-ichi Yamada,
Fuminori Hyodo, A. Jawahar, and Hideo Utsumi

132
Probing the microstructure of hydrogels using fluorescence recovery after photobleaching
Santripti Khandai, Ronald A. Siegel, and Sidhartha S. Jena

134
Structural refinement analysis of bulk Zn-ferrite obtained from sintering of its nanoparticles
G. Thirupathi and R. Singh

136
Two dimensional mixtures at water surface
Madhumita Choudhuri and Alokmay Datta

138
Bidirectional transport of motor-driven cargoes in cell: A random walk with memory
Deepak Bhat and Manoj Gopalakrishnan

140
Coffee-ring patterns of polymer droplets
Nupur Biswas and Alokmay Datta

142

x

Force induced melting of DNA hairpin: A Monte Carlo study
M. Suman Kalyan and K. P. N. Murthy

144

Phase transitions in methyl parben doped dipalmitoyl phosphatidylethanolamine vesicles
Lata Panicker

146
A simple route to silver/polyaniline nanocomposite
Javed R. Mondal and S. Bhattacharya

148
Surfactant-monomer interactions: Towards oxidative surface polymerization of transparent
conducting polymers
Smita Mukherjee, Anshu Kumar, Bikash K. Sikder, and Anil Kumar

150
Tuning of adsorption vs. depletion interaction in nanoparticle-polymer system
Sugam Kumar, A. J. Chinchalikar, V. K. Aswal, and R. Schweins

152
Structure and interaction in liquid-liquid phase transition of silica nanoparticles in aqueous
electrolyte solution
A. J. Chinchalikar, V. K. Aswal, J. Kohlbrecher, and A. G. Wagh

154
Physical understanding of pore formation on supported lipid bilayer by bacterial toxins
R. Bhattacharya, A. Agrawal, K. G. Ayappa, S. S. Visweswariah, and J. K. Basu

156
Preparation and introduction of CdSe quantum dots in a 5CB twisted nematic liquid crystal cell:
Observation of ordered array of nanostructures
Subhojyoti Sinha, Sanat Kumar Chatterjee, Jiten Ghosh, and Ajit Kumar Meikap

158
Role of electrostatic interaction on surfactant induced protein unfolding
Sumit, Sugam Kumar, and V. K. Aswal

160
Computationally efficient algorithm in cluster geometry optimization
Kanchan Sarkar and S. P. Bhattacharyya

162
Yielding behavior of dense microgel glasses
R. G. Joshi, B. V. R. Tata, and D. Karthickeyan

164
Synthesis and characterization of metal oxide-polyaniline emeraldine salt based nanocomposite
K. Siva Kumar, B. Kavitha, K. Prabakar, D. Srinivasu, Ch. Srinivas, and N. Narsimlu

166
Protonated water under hydrophobic nanoconfinement: An ab initio study
M. K. Tripathy, K. R. S. Chandrakumar, and S. K. Ghosh

168
Dielectric and electric modulus study of PPy/TiO
2
/CNT/SLS composite with temperature
D. C. Tiwari, Priyanka Atri, and Rishi Sharma

170

xi

Thermal properties of conformationally modified arachidic acid crystals from different solvents
Debarati Bhattacharya, L. Panicker, R. Chitra, G. Abraham, and S. Basu

172

Synthesis and dielectric studies of polyorthotoluidine-polyvinyl pyrrolidone conducting polymer
composites
A. K. Himanshu, Rajni Bahuguna, D. K. Ray, S. K. Bandyopadyayay, and T. P. Sinha

174

C. NANO-MATERIALS

Particle distribution of nanocrystalline copper produced by exploding wire method
Rashmita Das, Basanta Kumar Das, and Anurag Shyam

176
N
o
acceptor enhanced RTFM in nitrogen doped ZnO synthesized by ammonialysis

N. Sivagami, D. Vanidha, A . Arunkumar, A. Sivagamasundari Maheswarikuppaiyandi,
Nareddula Dastagiri Reddy, S. Rajagopan, and R. Kannan

178
Grain growth kinetics and its effect on instrumented indentation response to nanocrystalline Ni
Arnomitra Chatterjee, Garima Sharma, and J. K. Chakravartty

180
Enhanced multiferroic properties in scandium doped Bi
2
Fe
4
O
9

Dimple P. Dutta and A. K. Tyagi

182
CaMoO
4
:Tb@Fe
3
O
4
hybrid nanoparticles for luminescence and hyperthermia applications
A. K. Parchur, N. Kaurav, A. A. Ansari, A. I. Prasad, R. S. Ningthoujam, and S. B. Rai

184
Structural and optical studies on Mg doped CdS nanoparticles by simple co-precipitation method
G. Giribabu, D. Amaranatha Reddy, G. Murali, and R. P. Vijayalakshmi

186
Crystallographic, FTIR and optical property studies on Co doped ZnS nanometer-sized crystals
V. D. Mote, V. R. Huse, and B. N. Dole

188
Electronic and optical properties of free standing Au nanowires using density functional theory
Anil Thakur, Arun Kumar, and P. K. Ahluwalia

190
Band gap engineering in nano structured graphane by applying elastic strain
Naveen Kumar, Jyoti Dhar Sharma, Ashok Kumar, and P. K. Ahluwalia

192
Structural and electrochemical studies of LiNi
0.2
Co
0.8
VO
4
cathode material for lithium batteries
D. Prakash and C. Sanjeeviraja

194
Superparamagnetism in nanocrystalline CePd
3
: Bulk magnetization and TDPAC studies
S. N. Mishra, S. K. Mohanta, S. M. Davane, K. Iyer, and E. V. Sampathkumaran

196

xii

Nanoindentation studies of nickel zinc ferrite embedded mesoporous silica template
S. Banerjee, P. Hajra, M. R. Mada, S. Bandopadhyay, and D. Chakravorty

198
Tuning the optical properties in nanocrystalline Zn doped CdSe thin films by light soaking
Kriti Sharma, Alaa S. Al-Kabbi, G. S. S. Saini, and S. K. Tripathi

200
Photoluminescence spectra of InAs quantum dots embedded in GaAs heterostructure
Rahul M. Makhijani, S. Chakrabarti, and Vijay A. Singh

202
Observation of excitation wavelength dependent photoluminescence from ZnO nanoparticles
embedded in mesoporous silica
K. Sowri Babu, A. R. C. Reddy, Ch. Sujatha, K. V. G. Reddy, and N. K. Mishra

204
Single molecule detection using SERS study in PVP functionalized Ag nanoparticles
Parul Garg and S. Dhara

206
Electrical characterization of dye sensitized nano solar cell using natural pomegranate juice as
photosensitizer
U. Adithi, Sara Thomas, V. Uma, and N. Pradeep

208
Surfactant doped silica aerogels dried at supercritical pressure

V. G. Parale, D. B. Mahadik, M. S. Kavale, A. Venkateswara Rao, R. S. Vhatkar, P. B. Wagh,
and Satish C. Gupta

210
Photoluminescence study of Ga
2
O
3
nanostructures under different oxygen pressure conditions

R. Jangir, S. Porwal, Pragya Tiwari, S. K. Rai, Puspen Mondal, Tapas Ganguli, S. M. Oak,
and S. K. Deb

212
Electronic transport, ac-susceptibility, and magnetotransport studies of Pr
0.6
Sr
0.4
MnO
3

manganite nanoparticles
Proloy T. Das, J. Panda, A. Taraphder, and T. K. Nath

214
Structural, Raman spectroscopy and dielectric relaxation study of nanoceramics NdFeO
3

Sadhan Chanda, Indrani Das, Sujoy Saha, and T. P. Sinha

216
Probing the plasmonic response of an isolated Au nanorod using cathodoluminescence
Pabitra Das, Suraj Kumar Karmakar, and Tapas Kumar Chini

218
Role of Co doping on structural and morphological properties of SnO nanoparticle
G. Vijayaprasath, G. Ravi, M. Arivanandhan, and Y. Hayakawa

220
Exchange bias effect in nanocrystalline Co@Co
3
O
4

D. De, S. Majumdar, and S. Giri

222

xiii

Determination of density of states using constant photocurrent method in nc-CdSe:Sn thin films
Jagdish Kaur and S. K. Tripathi

224
Wet chemical synthesis of Ag nano wires for surface enhanced Raman spectroscopy
D. Rajesh, M. Ghanashyam Krishna, and C. S. Sunandana

226

Manifestation of weak ferromagnetism and photocatalytic activity in bismuth ferrite
nanoparticles
M. Sakar, S. Balakumar, P. Saravanan, and S. N. Jaisankar

228
Synthesis, characterisation and counterion dependent mesoscopic modifications of ionomer
nanocomposites having different dimensional silver nanostructures
Sabyasachi Patra, Debasis Sen, Chhavi Agarwal, Ashok K. Pandey, S. Mazumder, and A. Goswami

230
Gold nanostars reshaping and plasmon tuning mechanism
Abhitosh Kedia and P. Senthil Kumar

232
A simple novel method of developing BFO nanostructures

N. Dutta, S. K. Bandyopadhyay, P. Sen, A. K. Himanshu, P. Y. Naviraj, R. Menon,
P. K. Mukhopadhyay, and P. Ray

234
Economic approach for fabricating nontoxic Cu
2
ZnSnS
4
(CZTS) thin films for solar cell
applications

Renuka Digraskar, Swapnali Dhanayat, Ketan Gattu, Sandeep Mahajan, Deepak Upadhye,
Anil Ghule, and Ramphal Sharma

236
Studies on nitrogen doped ZnO nanorods synthesized through sonochemical route
N. R. Panda, B. S. Acharya, and P. Nayak

238
Enhanced electrical conductivity and reduced defect emissions of ZnO:Mo nanowire array films
Ajay Kushwaha and M. Aslam

240
Synthesis and structural properties of pure and co-doped (Cu, Ag) ZnO nanoparticles
B. Sankara Reddy, S. Venkatramana Reddy, and N. Koteeswara Reddy

242
Structural, electrical and magnetic properties of Ni
2+
substituted cobalt nanoferrite using sol-gel
method

A. Paul Blessington Selvadurai, P. M. Md.Gazzali, C. Murugasen, V. Pazhanivelu, R. Murugaraj,
and G. Chandrasekaran

244
Magnetic-fluorescent nanocomposite: A case study on Fe
3
O
4
/ZnS
A. Roychowdhury, S. P. Pati, S. Kumar, and D. Das

246
Luminescence and electrical behavior of lead molybdate nanoparticles
B. P. Singh, A. K. Parchur, S. B. Rai, and P. Singh

248

xiv

Synthesis and photoluminescence study of flower-like hydroxyapatite nanostructure for bioprobe
applications
G. Suresh Kumar, E. K. Girija, and A. Thamizhavel

250
Metal-dielectric composite for dispersion free optics
M. Balasubrahmaniyam, Anuradha Patra, A. R. Ganesan, and S. Kasiviswanathan

252
Effects of Cr-doping on structural and optical properties of ZnO nanoparticles
Shiv Kumar, S. Chatterjee, and Anup K. Ghosh

254
Effect of size on the exciton-phonon coupling strength in ZnO nanoparticles
A. Sharma, S. Dhar, and B. P. Singh

256
Size dependent absorption kinetics of sedimenting nanoparticles
Manoranjan Ghosh, Karabi Ghosh, Seema Shinde, and S. C. Gadkari

258
Synthesis and characterization of nano Co
0.6
Fe
0.4
S
2

Pooja Sharma and N. Razia

260
Study of B and N doped graphene by varying dopant positions
Pooja Rani and V. K. Jindal

262
Effect on magnetic properties of germanium encapsulated C
60
fullerene
Nibras Mossa Umran and Ranjan Kumar

264
Growth of germanium nanowires by electron beam evaporation
R. Rakesh Kumar, K. Narasimha Rao, and A. R. Phani

266
Growth of TiO
2
nanoparticles under heat treatment
J. Bahadur, D. Sen, S. Mazumder, P. U. Sastry, and B. Paul

268
Optical studies of ZnO nanoparticles and 1-D nanofibers
O. Padmaraj, B. Nageswara Rao, M. Venkateswarlu, and N. Satyanarayana

270
A new type of exchange bias effect in oxidized Ni
3
Al compacted nanoparticles
M. Umasankar, S. P. Mathew, S. N. Kaul, M. Ames, and R. Birringer

272
Synthesis of phase pure BiDyO
3
and its structural characterization
S. Iyyapushpam, S. T. Nishanthi, and D. Pathinettam Padiyan

274
Photoluminescence and optical absorption of LiF:Eu phosphors
A. K. Sharma, Satinder Kumar, S. P. Lochab, and Ravi Kumar

276
Indium assisted growth of GaN nanowires at low temperatures
Kishore K. Madapu, S. Dhara, S. Amirthapandian, and Ramanathaswamy Pandian

278

xv

Visible light photocatalytic degradation of 4-chlorophenol using vanadium and nitrogen
co-doped TiO
2

R. Jaiswal, N. Patel, D. C. Kothari, and A. Miotello

280
A comparative study of transition metal doped tubular gold cages:M@Au
24
(M = Au, Cu, Ag)
Sumali, Priyanka, and Keya Dharamvir

282
Co-B nanoparticles supported over FSM type mesoporous silica: An efficient nanocatalyst for
hydrogen production by hydrolysis of ammonia borane
S. Gupta, N. Patel, R. Fernandes, D. C. Kothari, and A. Miotello

284
The effect of annealing on the structural and magnetic properties of zinc substitutes Ni-ferrite
nanocrystals
Chaturbhuj Ojha, A. K. Verma, and A. K. Shrivastava

286
Evolution of silver/gold triangular nanoframes from prismatic silver/gold core/shell
nanostructures and their SERS properties
P. Parthiban, M. Sakar, and S. Balakumar

288
Adsorption of Eu atom at the TiO
2
anatase (101) and rutile (110) surfaces
Sandeep Nigam, Suman Kalyan Sahoo, Pranab Sarkar, and Chiranjib Majumder

290
DFT study of H
2
O adsorption on TiO
2
(110) and SnO
2
(110) surfaces
Suman Kalyan Sahoo, Sandeep Nigam, Pranab Sarkar, and Chiranjib Majumder

292
Ammonia sensing properties of silver nanocomposite with polypyrrole
N. S. Karmakar, D. C. Kothari, and N. V. Bhat

294
Synthesis, characterization and magnetic properties of nanocrystalline nickel
Sourav Das, N. P. Lalla, and G. S. Okram

296
Adsorption over polyacrylonitrile based carbon monoliths
Mahasweta Nandi, Arghya Dutta, Astam Kumar Patra, Asim Bhaumik, and Hiroshi Uyama

298
Interaction of nitrogen molecule with graphene
Babita Rani, V. K. Jindal, and Keya Dharamvir

300
Magnetic properties of Ni(OH)
2
nanostructures
B. Gokul and R. Sathyamoorthy

302
The transport behavior of graphene quantum dots
Hemen Kalita, V. Harikrishnan, and M. Aslam

304
In-situ study of the growth of CuO nanowires by energy dispersive X-ray diffraction

Himanshu Srivastava, Tapas Ganguli, S. K. Deb, Tushar Sant, Himanshu Poswal,
and S. M. Sharma

306

xvi

Electronic properties of anodic bonded graphene
Deepika, Adrian Balan, Abhay Shukla, Escoffier Walter, and Rakesh Kumar

308
Structural, optical and antibacterial studies on Zn
1x
Mn
x
S nanomaterials
M. Elango, E. M. Rajesh, R. Rajendran, and M. Thamilselvan

310
Enhanced photocatalytic performance of ZnO-reduced graphene oxide hybrid synthesized via
ultrasonic probe-assisted study
A. Prakash, N. K. Sahu, and D. Bahadur

312
Dielectric properties of Mn
0.5
Zn
0.5
Fe
2
O
4
ferrite nanoparticles
C. Murugesan, P. M. Md Gazzali, B. Sathyamoorthy, and G. Chandrasekaran

314
Observation of Coulomb blockade and Coulomb staircase in a lateral metal nanostructure
Sourabh Barua, Rohan Poojary, and K. P. Rajeev

316
Surface controlled magnetic properties of Fe
3
O
4
nanoparticles
Jeotikanta Mohapatra, Arijit Mitra, D. Bahadur, and M. Aslam

318
Synthesis and characterization of TiO
2
and Ag/TiO
2
nanostructure
Swati Gahlot, Amit Kumar Thakur, Vaibhav Kulshrestha, and V. K. Shahi

320
Partial inversion in nano zinc ferrite as studied using Mssbauer spectroscopy
L. Herojit Singh, R. Govindaraj, G. Amarendra, and C. S. Sundar

322
Magnetic core shell nanostructures with plasmonic properties
Himanshu Tyagi and M. Aslam

324
Morphology controlled synthesis of ZnO nanostructures through a mild-thermal decomposition
Shripal Singh, Jeotikanta Mohapatra, A. Mitra, Ajay Kushwaha, and M. Aslam

326
Impedance and modulus spectroscopy analysis of Mn
0.5
Zn
0.5
Fe
2
O
4
nanoparticles
H. Aireddy, U. Bidayat, and A. K. Das

328
Electrical and magnetic properties of sol-gel synthesized nanocrystalline Li
2
Ni
1x
Mg
x
TiO
4

materials
Rajesh Cheruku, G. Govindaraj, and Lakshmi Vijayan

330
Structural morphological and optoelectronic study of titania and gold doped titania
nanoparticles grown by sol-gel technique
Yogesh A. Jadhav, Ketan P. Gattu, Anil Ghule, and Ramphal Sharma

332
Kelvin probe studies of H
2
S exposed CuO:ZnO nanowires random networks

Niyanta Datta, Niranjan Ramgir, Manmeet Kaur, Kailasa Ganpathi, A. K. Debnath, D. K. Aswal,
and S. K. Gupta

334

xvii

Cathodoluminescence properties of -Ga
2
O
3
nanowires grown using CVD technique
Sudheer Kumar, C. Tessarek, S. Christiansen, and R. Singh

336

Structural and Mssbauer spectroscopic studies of heat-treated Ni
x
Zn
1x
Fe
2
O
4
ferrite
nanoparticles
Ch. Srinivas, S. S. Meena, B. V. Tirupanyam, D. L. Sastry, and S. M. Yusuf

338
Effect of dopant concentration on photoluminescence properties of Gd
2
O
3
:Eu
3+

T. Selvalakshmi and A. Chandra Bose

340
Influence of cobalt doping on the structural and optical properties of ZnS nanoparticles
B. Poornaprakash, D. Amaranatha Reddy, G. Murali, R. P. Vijayalakshmi, and B. K. Reddy

342
First principles study of hydrogen storage in SWCNT functionalized with MgH
2

R. Lavanya, K. Iyakutti, V. J. Surya, V. Vasu, and Y. Kawazoe

344
Probing gas response of pure and Au modified ZnO nanowires network using work function
measurements

Preetam K. Sharma, Niranjan S. Ramgir, N. Datta, M. Kaur, C. P. Goyal, S. Kailasaganapathi,
A. K. Debnath, D. K. Aswal, and S. K. Gupta

346
A novel one-step synthesis of highly fluorescent CdSe QDs of tunable light emission by aqueous
route
R. M. Hodlur and M. K. Rabinal

348
Optical studies of reduced graphene oxide thin films
Kanika Anand, Nipin Kohli, Onkar Singh, Anita Hastir, and Ravi Chand Singh

350
Study of magnetization dynamics in electrodeposited magnetic nanostructures
Sachin Pathak and Manish Sharma

352
Enrichment of magnetic alignment stimulated by -radiation in core-shell type nanoparticle
Mn-Zn ferrite
P. P. Naik, R. B. Tangsali, B. Sonaye, and S. Sugur

354
TL kinetics study of LiF nanophosphors for high exposures of gamma-rays
A. K. Sharma, Ankush Vij, Satinder Kumar, S. P. Lochab, and Ravi Kumar

356
Quantum interference effects and high magnetoresistance in textured Ni nanodots embedded in
TiN matrix
J. Panda and T. K. Nath

358
Fermi velocity modulation in graphene by strain engineering
Harihar Behera and Gautam Mukhopadhyay

360

xviii

Ordering of FeCo nanocrystalline phase in FeCoNbB alloy: An anomalous diffraction study
P. Gupta, Tapas Ganguli, A. K. Sinha, M. N. Singh, P. Svec Jr., and S. K. Deb

362

Nanostructured zinc oxide as a prospective room temperature thermoelectric material
Pawan Kumar, M. Kar, Anup V. Sanchela, C. V. Tomy, and Ajay D. Thakur

364
Electrochemical capacitance properties of Mn
3
O
4
nanoparticles via energy efficient thermolysis
Arijit Mitra, Jeotikanta Mohapatra, Balakrishna Ananthoju, and M. Aslam

366
Chunk-shaped ZnO nanoparticles for ethanol sensing
R. N. Mariammal, C. Stella, and K. Ramachandran

368
MnO
2
nanotube-Pt/graphene mixture as an ORR catalyst for proton exchange membrane fuel
cell
P. Divya and S. Ramaprabhu

370
Antibacterial efficacy of silver nanoparticles against Escherichia coli

Rani M. Pattabi, G. Arun Kumar Thilipan, Vinayachandra Bhat, K. R. Sridhar,
and Manjunatha Pattabi

372
Application of multiwalled carbon nanotubes-graphene hybrid nanocomposite for nonenzymatic
H
2
O
2
biosensor
Pranati Nayak, P. N. Santhosh, and S. Ramaprabhu

374
Structural phase analysis of nanocrystalline Mg:ZrO
2

S. Senthilkumaran, A. Ahamed Fazil, S. Kannan, and P. Thangadurai

376
Electronic structure and electron energy loss spectra of armchair and zigzag edged buckled
silicene nano-ribbons
Brij Mohan, Ashok Kumar, and P. K. Ahluwalia

378
Synthesis of embedded titanium dioxide nanoparticles by oxygen ion implantation in titanium
films
Deepti. A. Rukade, C. A. Desai, Nilesh Kulkarni, L. C. Tribedi, and Varsha Bhattacharyya

380
Effect of calcination temperature on structural and magnetic properties of nanocrystalline
magnesium ferrite powders
T. P. Sumangala, C. Mahender, N. Venkataramani, and S. Prasad

382
STM observation of surface transfer doping mechanism in 3 keV nitrogen ion implanted UNCD
films
B. Sundaravel, Kalpataru Panda, R. Dhandapani, B. K. Panigrahi, K. G. M. Nair, and I-Nan Lin

384
Synthesis, characterization and ion conductivity study of nanocrystalline LiNaSO
4

K. N. Ganesha and G. Govindaraj

386

xix

Synthesis and characterization of ZnS thin films deposited by CBD and UCBD techniques
Sachin V. Mukhamale and N. B. Chaure

388
Effect of tautomerism on Au-6-mercaptopurine nanocluster stability
Neda Rashidpour, Vikas Kashid, and Vaishali Shah

390
Al
3+
doped V
2
O
5
nanostructure: Synthesis and structural, morphological and optical
characterization

A. Venkatesan, N. Krishna Chandar, M. Krishna Kumar, S. Arjunan, R. Mohan Kumar,
and R. Jayavel

392
Ag
+12
ion induced modifications of structural and optical properties of ZnO-PMMA
nanocomposite films
Sarla Sharma, Rishi Vyas, and Y. K. Vijay

394
Electronic structure investigations in conductance across porphyrin-fullerene molecular
junctions
Vikas Kashid, H. G. Salunke, and Vaishali Shah

396
CaSn(OH)
6
cubes: Synthesis and photoluminescence studies
D. K. Patel, J. Nuwad, V. Sudarsan, R. K. Vatsa, and S. K. Kulshreshtha

398
Synthesis of reduced graphene oxide and its electrochemical sensing of 4-nitrophenol
K. Giribabu, R. Suresh, R. Manigandan, L. Vijayalakshmi, A. Stephen, and V. Narayanan

400
Electrochemical sensing property of Mn doped Fe
3
O
4
nanoparticles
R. Suresh, K. Giribabu, R. Manigandan, L. Vijayalakshmi, A. Stephen, and V. Narayanan

402
Microwave accelerated one-minute synthesis of luminescent ZnO quantum dots
Adersh Asok, A. R. Kulkarni, and Mayuri N. Gandhi

404
Interaction of carboplatin with SWCNT (10, 10): A first principles study
V. J. Surya, K. Iyakutti, H. Mizuseki, and Y. Kawazoe

406
Nanocrystalline Ni-Al ferrites for high frequency applications
T. Ramesh, S. Bharadwaj, R. S. Shinde, and S. R. Murthy

408
Effect of Ga-doped ZnO seed layer thickness on the morphology and optical properties of ZnO
nanorods
R. Nandi, D. Singh, P. Joshi, R. S. Srinivasa, and S. S. Major

410
Impedance spectroscopy of Sn
1x
Cd
x
O
2
nanoparticles
Sumaira Mehraj and Alimuddin

412

xx

Investigations on chemosynthesized CdSe microclusters
Sachin A. Pawar, S. B. Pawar, A. S. Kamble, D. S. Patil, P. N. Bhosale, and P. S. Patil

414
Enhancement of nonlinear optical absorption in copper decorated -Fe
2
O
3
nanoparticles
Manas Ranjan Parida and C. Vijayan

416
Enhanced magnetism in ball milled Cu:TiO
2

K. Bagani, M. K. Ray, B. Ghosh, N. Gayathri, M. Sardar, and S. Banerjee

418
Micromagnetic study of magnetization reversal and dipolar interactions in NiFe nano disks
Janaki Sheth, D. Venkateswarlu, and P. S. Anil Kumar

420
Ion beam synthesis of Au nanoparticles embedded nano-composite glass
Ranjana S. Varma, D. C. Kothari, Ravi Kumar, P. Kumar, S. S. Santra, and R. G. Thomas

422
Application of silica nanoparticles for increased silica availability in maize
R. Suriyaprabha, G. Karunakaran, R. Yuvakkumar, P. Prabu, V. Rajendran, and N. Kannan

424
Thermoluminescent response of rare earth doped nanocrystalline Ba
0.97
Ca
0.03
SO
4

Shaila Bahl, S. P. Lochab, Anant Pandey, and Pratik Kumar

426
Structural and ac electrical properties of LiCoPO
4
synthesised by template free hydrothermal
approach
Lakshmi Vijayan, Rajesh Cheruku, and G. Govindaraj

428
Nano Ag-doped ZnO particles magnetic, optical and structural studies
A. H. Shah, E. Manikandan, M. Basheer Ahmed, and M. Irdosh

430
Development of high strength hydroxyapatite for bone tissue regeneration using nanobioactive
glass composites

Pragya Shrivastava, Sridhar Dalai, Prerna Sudera, Santosh Param Sivam, S. Vijayalakshmi,
and Pratibha Sharma

432
Electron beam assisted synthesis of cadmium selenide nanomaterials
M. C. Rath, A. Guleria, S. Singh, A. K. Singh, S. Adhikari, and S. K. Sarkar

434
Effect of shield gas on the size distribution of aluminum nanoparticles synthesized in thermal
plasma reactor

Vijaykumar B. Varma, Chiti M. Tank, Amiya Nandi, Arti Pant, Hima Prashant, R. K. Pandey,
A. K. Das, S. V. Bhoraskar, and V. L. Mathe

436
Synthesis and electrical properties of Cu-doped tin oxide nanowires
Anima Johari, Manish Sharma, and M. C. Bhatnagar

438
Nanomagnetic chelators for removal of toxic metal ions
Sarika Singh, K. C. Barick, and D. Bahadur

440

xxi

Effect of nucleation and growth temperatures on the synthesis of monodisperse silver
nanoparticles
Chandni, O. P. Pandey, and Bhupendra Chudasama

442
175 MeV Au
+13
ion irradiation induced structural and morphological modifications in zinc oxide
thin films
Devendra Singh, Aditya Sharma, Mayora Varshney, Shalendra Kumar, and K. D. Verma

444
Effect of particle size on the thermoluminescence properties of Ba
0.97
Ca
0.03
SO
4
:Cu
Renuka Bokolia and P. D. Sahare

446
Preparation and characterization of Eu
3+
doped In
2
O
3
nanoparticles
Kanica Anand, Digvijay Singh, Sandeep Kumar, and R. Thangaraj

448
Study of the antibacterial activity of ZnO nanoparticles
Arjuman Surti, S. Radha, and S. S. Garje

450

D. EXPERIMENTAL TECHNIQUES AND DEVICES

Development of neutron tomography and phase contrast imaging technique
Y. S. Kashyap, Ashish Agrawal, P. S. Sarkar, Mayank Shukla, and Amar Sinha

452
Elemental and isotopic analysis of inorganic salts by laser desorption ionization mass
spectrometry
T. Jayasekharan and N. K. Sahoo

454
Design and development of low cost thermoelectric power setup in the temperature range of
30 320 K up to a magnetic field of 8 T
S. K. Giri, S. K. Hazra, and T. K. Nath

456
Study of aging of nuclear detector based on n-silicon/copper phthalocyanine heterojunction
A. Ray and S. K. Gupta

458
Comparative study of ionization chamber detectors vis--vis a CCD detector for dispersive XAS
measurement in transmission geometry
A. K. Poswal, A. Agrawal, D. Bhattachryya, S. N. Jha, and N. K. Sahoo

460
Structural and optical properties of Pr doped BiFeO
3
multiferroic ceramics
Vikash Singh, Subhash, R. K. Dwivedi, and Manoj Kumar

462
Defect analysis of CZTS thin films using photoluminescence technique
N. Poornima, V. G. Rajeshmon, C. Sudha Kartha, and K. P. Vijayakumar

464

xxii

Ambipolar copper phthalocyanine heterojunction field effect transistors based organic inverter
Sarita Yadav and Subhasis Ghosh

466
ZnO based organic-inorganic hybrid p-n junction diode
Budhi Singh and Subhasis Ghosh

468
Study of nonlinear refraction of organic dye by Z-scan technique using HeNe laser
S. Medhekar, R. Kumar, S. Mukherjee, and R. K. Choubey

470
Local structure investigation of Eu doped SrSnO
3
samples surrounding Sr site
S. Basu, D. K. Patel, V. Sudarsan, S. K. Kulshreshtha, S. N. Jha, and D. Bhattacharyya

472
Development of Nd-YAG laser heated diamond anvil cell facility and HPHT synthesis of WGe
2

N. R. Sanjay Kumar, N. V. Chandra Shekar, and P. Ch. Sahu

474
X-ray absorption near-edge structure (XANES) studies on Sb-doped Bi
2
UO
6
at Bi and U edges

A. K. Yadav, N. L. Misra, Sangita Dhara, Rohan Phatak, A. K. Poswal, S. N. Jha,
and D. Bhattacharyya

476
Tris-(8-hydroxyquinoline)aluminum thin film as ETL in efficient green phosphorescent OLEDs
K. Thangaraju, Yun-Hi Kim, and Soon-Ki Kwon

478
Comparison of spectral performance of HfO
2
/SiO
2
and TiO
2
/SiO
2
based high reflecting mirrors

S. Maidul Haque, P. R. Sagdeo, D. Bhattacharya, D. D. Shinde, J. S. Misal, Nisha Prasad,
and N. K. Sahoo

480
Neutron imaging experiments at E-12 beam-line of CIRUS
Ashish Agrawal, Yogesh Kashyap, Mayank Shukla, P. S. Sarkar, and Amar Sinha

482
Doping of graphene during chemical exfoliation
Pawan Kumar Srivastava, Premlata Yadav, and Subhasis Ghosh

484
On experimental realisation of a plane wave of neutrons
Sohrab Abbas and Apoorva G. Wagh

486
Detection of very low concentration of water in ethanol by using NASICON probe
Parul Yadav and M. C. Bhatnagar

488
Density and thermal expansion of 7010 and 7017 wrought aluminum alloys by gamma ray
attenuation technique
K. Gopal Kishan Rao, K. Narender, A. S. Madhusudhan Rao, and N. Gopi Krishna

490
Comparison study of LDMOS and VDMOS technologies for RF power amplifiers
B. V. Ramarao, J. K. Mishra, Manjiri Pande, P. Singh, G. Kumar, and J. Mukherjee

492

xxiii

Inductively coupled plasma reactive ion etching of III-nitride semiconductors
A. P. Shah, M. R. Laskar, A. A. Rahman, M. R. Gokhale, and A. Bhattacharya

494
Developing high aspect ratio comb-drive using synchrotron radiation at Indus-2
Rahul Shukla, V. K. Jain, V. P. Dhamgaye, and G. S. Lodha

496
Analysis of soft x-ray/VUV transmission characteristics of Si and Al filters
Aby Joseph, Mohammed H. Modi, Amol Singh, R. K. Gupta, and G. S. Lodha

498
CSA doped polypyrrole-zinc oxide thin film sensor
M. A. Chougule, D. M. Jundale, B. T. Raut, Shashwati Sen, and V. B. Patil

500
Effect of swift heavy ion irradiation on conductivity and relaxation time in
PVA-PEO-EC-LiCF
3
SO
3
blends

Prajakta Joge, D. K. Kanchan, Poonam Sharma, Manish Jayswal, Nirali Gondaliya,
and D. K. Awasthi

502
Development of Fe
2
O
3
sensor for NO
2
detection
S. R. Nalage, S. T. Navale, M. A. Chougule, S. G. Pawar, Shashwati Sen, and V. B. Patil

504
Effect of EC & LiCF
3
SO
3
on conductivity and relaxation in PVA-PEO blends
Prajakta Joge, D. K. Kanchan, Poonam Sharma, and Nirali Gondaliya

506
Composition and optical microstructure of good gray cast iron
Nithyadevi Duraisamy and V. Veeravazhuthi

508
Development of wide band complex permeability measurement set-up
Manjeet Ahlawat and R. S. Shinde

510
Study of structural disorder in Pb(Mg
1/3
Nb
2/3
)O
3

Ashok Bhakar, S. M. Gupta, Tapas Ganguli, A. K. Sinha, M. N. Singh, A. Upadhyay, S. K. Deb,
and P. K. Gupta

512
Dielectric and piezoelectric properties of KNN synthesized using colloidal coating approach
Rajan Singh, Ajit. R. Kulkarni, and C. S. Harendranath

514
Study of electrochemical reduced graphene oxide and MnO
2
heterostructure for supercapacitor
application
S. K. Jana, V. P. Rao, and S. Banerjee

516
Study of oxide etching for MOSFET-based MEMS-bio sensor
Vikas Sharma, K. Sachdev, and V. K. Khanna

518
Dielectric constant microscopy for biological materials
A. V. Valavade, D. C. Kothari, and C. Lbbe

520

xxiv

UV detector based on polycrystalline diamond films
K. G. Girija and J. Nuwad

522
10
B thin film based position sensitive neutron detector
Shraddha S. Desai and Shylaja Devan

524
Neutron diffraction measurements of dislocation density in copper crystals deformed at high
strain rate
Mala N. Rao, S. Rawat, S. Sharma, V. M. Chavan, R. J. Patel, and S. L. Chaplot

526
Characterization of pulsed (plasma focus) neutron source with image plate and application to
neutron radiography
Sanjay Andola, Ram Niranjan, A. M. Shaikh, R. K. Rout, T. C. Kaushik, and S. C. Gupta

528

E. LIQUIDS, GLASSES AND AMORPHOUS SYSTEMS

Optical properties and Judd-Ofelt analysis of Nd
3+
ions in lead-zinc-phosphate glasses
R. Lakshmikantha, N. H. Ayachit, and R. V. Anavekar

530
Microstructural and electrical properties of CoCl
2
doped HPMC/PVP polymer blend films
H. Somashekarappa, Y. Prakash, Mahadevaiah, K. Hemalatha, and R. Somashekar

532
Photo induced effects in Bi/As
2
Se
3
bilayer thin films
Ramakanta Naik, E. M. Vinod, C. Kumar, R. Ganesan, and K. S. Sangunni

534
Photo-degradation of Lexan polycarbonate studied using positron lifetime spectroscopy
K. Hareesh, A. K. Pandey, D. Meghala, C. Ranganathaiah, and Ganesh Sanjeev

536
Magnetic studies of silico-phosphate glass-ceramics containing Ag and iron oxide
K Sharma, C. L. Prajapat, M. R. Singh, and G. P. Kothiyal

538
Variation of Mott parameters by chemical modification of (In
50
Se
50
)
90
M
10
(M = Ag and Bi) thin
films
Shikha Gupta, Falah I. Mustafa, N. Goyal, and S. K. Tripathi

540
Kinetics of amorphous-crystallization transformation of Se
85x
Te
15
Sn
x
(x = 2, 4 and 6) alloys
under non-isothermal conditions using Matusita's approach
Balbir Singh Patial, Nagesh Thakur, and S. K. Tripathi

542
Structural and ionic conductivity behavior in hydroxypropylmethylcellulose (HPMC) polymer
films complexed with sodium iodide (NaI)
N. Sandhya Rani, J. Sannappa, T. Demappa, and Mahadevaiah

544

xxv

Nonlinear optical properties of IV-V-VI chalcogenide glasses
Neha Sharma, Sunanda Sharda, Vineet Sharma, and Pankaj Sharma

546
Effect of ZrO
2
on solubility and thermo-physical properties of CaOAl
2
O
3
SiO
2
glass system
Madhumita Goswami, Aparna Patil, and G. P. Kothiyal

548
Er
3+
-doped strontium lithium bismuth borate glasses for broadband 1.5 m emission - optical
properties
D. Rajesh, A. Balakrishna, and Y. C. Ratnakaram

550
Effect of Zn incorporation on the optical properties of thin films of Se
85
Te
15
glassy alloy
S. Shukla and S. Kumar

552
Structural relaxation at glass transition temperature in Li
2
OB
2
O
3
glassy ionic system
Munesh Rathore and Anshuman Dalvi

554
Time evolution of photo-generated defect states in a-Se thin films
Rituraj Sharma, Pritam Khan, S. Binu, and K. V. Adarsh

556
Nanosecond light induced transient absorption in aGe
5
As
30
Se
65
thin films
Pritam Khan, Rituraj Sharma, and K. V. Adarsh

558
Effect of heat treatment on green luminescence broadening of Er-doped ZnO-PbO tellurite glass
ceramics
Raj Kumar Ramamoorthy, Anil K. Bhatnagar, M. Mattarelli, and M. Montagna

560
Transport of polar and non-polar solvents through a carbon nanotube
Manish Chopra, Rohan Phatak, and N. Choudhury

562
Synthesis and structural studies of praseodymium doped silver borate glasses
G. V. Jagadeesha Gowda and B. Eraiah

564
Physical, optical and structural properties of xNa
2
O(50x)Bi
2
O
3
10ZnO40B
2
O
3
glasses
Sajjan Dahiya, A. S. Maan, R. Punia, R. S. Kundu, and S. Murugavel

566
Synthesis and structural studies of multi-component strontium zinc silicate glass-ceramics
Babita Tiwari, M. Pandey, S. C. Gadkari, and G. P. Kothiyal

568
Quantum and classical molecular dynamics simulations of liquid methane
Y. Pathania and P. K. Ahluwalia

570
Analysis of ion dynamics on Na
2
NbZnP
3
O
12
glass using anomalous relaxation function
N. S. Krishna Kumar, G. Govindaraj, and S. Vinoth Rathan

572
Anomalous Brillouin shift in lead-tellurite glass above glass transition
S. Chakraborty, A. K. Arora, V. Sivasubramanian, and P. S. R. Krishna

574

xxvi

MN rule in a-Si:H alloys
Himanshu Gupta, L. P. Purohit, F. S. Gill, and R. Kumar

576
Electrical and optical properties of ferric doped PVA-PVP-PPy composite films
Ravikumar V. Patil, M. R. Ranganath, and Blaise Lobo

578
Effect of ZnO on the physical and optical properties of tellurite base glasses
Sunil Dhankhar, R. S. Kundu, Rajesh Punia, Meenakshi, and Nawal Kishore

580
Magnetic and thermal properties of the ground state GdNi
Pooja Rana, S. K. Singh, V. Nayak, and U. P. Verma

582
Influence of an ionic liquid on the conduction characteristics of lithium niobophosphate glass
Prashant Dabas and K. Hariharan

584
Effect of alkali treatment on the physical and surface properties of Indian hemp fibers
Sangappa, B. Lakshmeesha Rao, S. Asha, and R. Somashekar

586
Effect of ZnO nanoparticles on structural and mechanical properties of HPMC polymer films
B. Lakshmeesha Rao, Mahadeviah, S. Asha, R. Somashekar, and Sangappa

588
Comparison of orders, structures and anomalies of water: A molecular dynamics simulation
study
Dibyendu Bandyopadhyay, Sadhana Mohan, Swapan K. Ghosh, and Niharendu Choudhury

590
Structural and electronic transport properties of compound forming HgPb liquid alloy using
ab-initio pseudopotential
Nalini Sharma, Anil Thakur, and P. K. Ahluwalia

592
Ab-initio study of liquid systems: Concentration dependence of electrical resistivity of binary
liquid alloy Rb1-xCsx
Anil Thakur, Nalini Sharma, Surjeet Chandel, and P. K. Ahluwalia

594
Investigation of DC electrical conductivity of chalcogenide glasses
Sanjay, N. Kishore, R. S. Kundu, A. Agarwal, and S. Dhankhar

596
Structural and physical properties of vanadium doped copper bismuth borate glasses
R. L. Dhiman, Virender Singh Kundu, Susheel Arora, and A. S. Maan

598
Effect of La
2
O
3
on the electrical conductivity and thermal properties of proton conducting glasses
S. R. Tiple and V. K. Deshpande

600
Luminescence, electrical and magnetic studies of Mn
2+
:Li
2
OLiFB
2
O
3
CdO glasses
V. Naresh and S. Buddhudu

602

xxvii

Structural, dielectric and AC conductivity properties of Co
2+
doped mixed alkali zinc borate
glasses
B. J. Madhu, Syed Asma Banu, G. A. Harshitha, T. M. Shilpa, and B. Shruthi

604
Solvent primitive model study of structure of colloidal solution in highly charge asymmetric
electrolytes
Brindaban Modak, Chandra N. Patra, and Swapan K. Ghosh

606
Silver doped nanobioactive glass particles for bone implant applications
M. Prabhu, K. Kavitha, G. Karunakaran, P. Manivasakan, and V. Rajendran

608
Spectroscopic studies of pure and malachite green sensitized polyvinyl carbazole films
Pankaj Kumar Mishra, Jyoti Mishra, and P. K. Khare

610
Optical and microhardness measurement of lead silicate
Rashmi M. Jogad, Rakesh Kumar, P. S. R. Krishna, M. S. Jogad, G. P. Kothiyal, and R. D. Mathad

612
Spectroscopy of Nd
3+
in two different glassy networks: Phosphate and silicate
P. Nandi, M. Goswami, M. N. Deo, V. Sudarsan, and G. P. Kothiyal

614
Acoustical and thermal conductivity studies on CuO/DEA-benzene hybrid nanofluids
B. Rohini, M. Gopalakrishnan, R. Kiruba, T. Mahalingam, and A Kingson Solomon Jeevaraj

616
Mixed alkali effect in glasses containing MnO
2

M. Sudhakara Reddy, Asha Rajiv, V. C. Veeranna Gowda, R. P. S. Chakradhar, and C. Narayana
Reddy

618
Reitveld refinement study of PLZT ceramics
Rakesh Kumar, D. V. Bavbande, R. Mishra, V. H. Bafna, D. Mohan, and G. P. Kothiyal

620

F. SURFACES, INTERFACES AND THIN FILMS

Optical properties change of Ge
12.5
Sb
25
Se
62.5
thin films by laser irradiation
Ramakanta Naik, E. M. Vinod, C. Kumar, and R. Ganesan

622
Fabrication of electrospun poly (methyl methacrylate) nanofiber membranes
M. Sethupathy, V. Sethuraman, and P. Manisankar

624
Improved optical and electrical properties of 200 MeV Ag
15+
irradiated 3 wt% 'Li' doped MoO
3

thin film

M. Kovendhan, D. Paul Joseph, P. Manimuthu, S. Sambasivam, J. P. Singh, K. Asokan,
C. Venkateswaran, and R. Mohan

626

xxviii

Optical properties of (SnO
2
/Cu-Zn ferrite) multilayers
S. Saipriya and R. Singh

628
Enhanced soft magnetic properties in stress free amorphous FeTaC/Ta multilayer thin films
Akhilesh Kr. Singh and A. Perumal

630
Optical constants and thickness determination of thin films using envelope method and inverse
synthesis method: A comparative study
S. Jena, R. B. Tokas, S. Thakur, and N. K. Sahoo

632
Growth and electrical transport study in pulsed laser deposited Sr
2
CoO
4
thin film on (001) MgO
substrate
Pankaj K. Pandey, R. J. Choudhary, and D. M. Phase

634
Dispersion parameters and optical band gap in Se
80.5
Bi
1.5
Te
18y
Sb
y
amorphous thin films
Anup Kumar, Pawan Heera, P. B. Barman, and Raman Sharma

636
A comparative study of photoconductivity in LaTiO
3
/SrTiO
3
and LaAlO
3
/SrTiO
3
2-DEG
heterostructures
A. Rastogi, Z. Hossain, and R. C. Budhani

638
Structural and electrical properties of pure and Cu doped NiO films deposited at various oxygen
partial pressures
Y. Ashok Kumar Reddy, A. Mallikarjuna Reddy, A. Sivasankar Reddy, and P. Sreedhara Reddy

640
Conductive atomic force microscopy study of local electronic transport in ZnTe thin films
Sachin D. Kshirsagar, M. Ghanashyam Krishna, and Surya P. Tewari

642
Preferred C-axis oriented photoluminescent ZnO thin films prepared by RF magnetron
sputtering
Praloy Mondal and Debajyoti Das

644
Wide band gap nanocrystalline silicon carbide thin films prepared by ICP-CVD
Debjit Kar and Debajyoti Das

646
Room temperature ethanol sensing property of cubic nanostructure tungsten oxide (WO
3
)
R. Senthilkumar, G. Ravi, C. Sanjeeviraja, M. Arivanandhan, and Y. Hayakawa

648
Annealing effect of double dip coated ZnAl
2
O
4
thin films
R. Chandramohan, V. Dhanasekaran, K. Sundaram, and T. Mahalingam

650
Mn doped nanostucture ZnO thin film for photo sensor and gas sensor application

Sandip V. Mahajan, Deepak S. Upadhye, Shahid U. Shaikh, Ravikiran B. Birajadar,
Farha Y. Siddiqui, Anil V. Ghule, and Ramphal Sharma

652

xxix

Preparation and characterization of Fe-Si-B thin films

M. Satalkar, S. N. Kane, A. Pasko, A. Apolinrio, C. T. Sousa, J. Ventura, J. J. Belo,
J. M. Teixeira, J. P. Araujo, F. Mazaleyrat, and E. Fleury

654
Effect of substrate on magnetic properties of La
2/3
Sr
1/3
MnO
3
films

C. L. Prajapat, D. Bhattacharya, R. B. Tokas, B. K. Roul, M. R. Singh, P. K. Mishra, S. Basu,
S. K. Gupta, and G. Ravikumar

656
Stability of UV exposed RR-P3BT films by spectroscopic ellipsometry
Mangesh S. Diware, J. S. Byun, S. Y. Hwang, T. J. Kim, and Y. D. Kim

658
Crystal structure and magnetic properties of Zn
0.9
Cu
0.1
O
y
rf-sputtered thin films
M. Venkaiah, U Kumar Kiran, and R. Singh

660
Preparation and characterization of lead doped zinc oxide thin films
I. Inigo Valan, V. Gokulakrishnan, A. Stephen, and K. Ramamurthi

662
Raman spectral study of electrochemically synthesized aupolyaniline composite
Vijay Kumar, Yasir Ali, R. G . Sonkawade, and A. S. Dhaliwal

664
Influence of Fe layer thickness on the structure and magnetic properties of Si/Fe multilayers
S. S. Das and M. Senthil Kumar

666
Synthesis and characterization of nanostructured ZnS thin film
T. A. Safeera, K. J. Anju, P. J. Joffy, and E. I. Anila

668
The metastable nature of Langmuir monolayers: An attempt towards quantification
Uttam Kumar Basak and Alokmay Datta

670
Structural and photoluminescence properties of ZnO/PS heterojunction
Kavu Kulathuraan and Balan Natarajan

672
Fabrication of high quality nanocrystalline Cd
(1x)
Zn
x
S thin films for optoelectronic applications
Urvashi Verma, Vikas Thakur, P. Rajaram, and A. K. Shrivastava

674
Improvement of room temperature ppb level Cl
2
sensing characteristics of copper
phthalocyanine film
Rajan Saini, Aman Mahajan, R. K. Bedi, and D. K. Aswal

676
Thermal diffusion in Ni/Al multilayer
M. Swain, D. Bhattacharya, S. Singh, M. Gupta, and S. Basu

678
High resolution TOF - SIMS depth profiling of nano-film multilayers
K. G. Bhushan, R. Mukundhan, and S. K. Gupta

680

xxx

Aging and annealing effects on properties of Ag-N dual-acceptor doped ZnO thin films
R. Swapna, R. Amiruddin, and M. C. Santhosh Kumar

682
In-situ TEM studies on grain growth and glassy transition in nanoscale MgF
2
/Cu/Si structure
Puspen Mondal, Mahendra Babu, C. Mukherjee, Rajiv Kamparath, and A. K. Srivastava

684
Crystalline silicon growth in nickel/a-silicon bilayer
Md Ahamad Mohiddon, K. Lakshun Naidu, G. Dalba, F. Rocca, and M. Ghanashyam Krishna

686
Dependence of optical properties of chemical bath deposited SnS
2
films on deposition time
G. Sreedevi and K. T. Ramakrishna Reddy

688
Hydrogen implantation-induced layer transfer of silicon using direct wafer bonding
U. Dadwal, S. Chandra, P. Kumar, D. Kanjilal, and R. Singh

690
Frequency dependent FMR studies on pulsed laser ablated YIG films deposited on (111) GGG
substrate
B. Bhoi, N. Venkataramani, R. P. R. C. Aiyar, Shiva Prasad, Mikhail Kostylev, and R. L. Stamps

692
Spin enhancement and band gap opening of ferrimagnetic graphene on fcc-Co(111) surface upon
hydrogenation
Niharika Joshi, Indu Kaul, Nirmalya Ballav, and Prasenjit Ghosh

694
XPS study of 2H-TPP at Fe/Si(111) system
Chhagan Lal, I. P. Jain, G. Di Santo, M. Caputo, M. Panighel, B. A. Taleatu, and A. Goldoni

696
Vapor-liquid-solid growth of GaN nanowires by reactive sputtering of GaAs
P. Mohanta, P. Chaturvedi, S. S. Major, and R. S. Srinivasa

698
Construction of concentration density profile across the interface in SAN/EVA immiscible blend
from positron lifetime parameters
P. Ramya, D. Meghala, T. Pasang, and C. Ranganathaiah

700
Effect of ammonia plasma treatment on graphene oxide LB monolayers

Gulbagh Singh, V. Divakar Botcha, Pavan K. Narayanam, D. S. Sutar, S. S. Talwar,
R. S. Srinivasa, and S. S. Major

702
Improvement in open circuit voltage of MEHPPV:FeS
2
nanoparticle based organic inorganic
hybrid solar cell
Animesh Layek, Somnath Middya, and Partha Pratim Ray

704
Structural and optical properties of electrochemically grown highly crystalline Cu
2
ZnSnS
4

(CZTS) thin films
Balakrishna Ananthoju, Ajay Kushwaha, Farjana J. Sonia, and M. Aslam

706

xxxi

Effect of subphase pH on Langmuir-Blodgett deposition of graphene oxide monolayers on Si
and SiO
2
/Si substrates

V. Divakar Botcha, Gulbagh Singh, Pavan K. Narayanam, D. S. Sutar, S. S. Talwar,
R. S. Srinivasa, and S. S. Major

708
Fluorine doped tin oxide (FTO) thin film as transparent conductive oxide (TCO) for photovoltaic
applications

Anusha Muthukumar, Germain Rey, Gael Giusti, Vincent Consonni, Estelle Appert, Herv
Roussel, Arivuoli Dakshnamoorthy, and Daniel Bellet

710
Role of oxygen annealing on charge order and insulator metal transition in Pr
0.58
Ca
0.42
MnO
3
thin
films
Vasudha Agarwal and H. K. Singh

712
Manifestation of surface and interface properties of Ag overlayer on Si (111)
A. H. M. Abdul Wasey, R. Batabyal, B. N. Dev, and G. P. Das

714
FTIR study of thin film of uracil on silanised glass substrate using attenuated total reflection
(ATR)
Naveen Kumar, Susy Thomas, and R. J. Kshirsagar

716
Effect of oxide insertion layer on resistance switching properties of copper phthalocyanine
Nikhil G. Joshi, Nirav C. Pandya, and U. S. Joshi

718
Study of GaFeO
3
thin films prepared by PLD

Kavita Sharma, V. Raghavendra Reddy, Ajay Gupta, R. J. Choudhary, D. M. Phase, A. Banerjee,
and V. Ganesan

720
Impact of quenched disorder on magnetotransport properties in Nd
0.55-x
Sm
x
Sr
0.45
MnO
3
thin films
Manoj K. Srivastava, Amarjeet Kaur, and H. K. Singh

722
Fourier transform infrared study of pulsed laser deposited Fe
3
O
4
thin films grown on different
substrates
Ridhi Master, D. M. Phase, R. J. Choudhary, U. P. Deshpande, and T. Shripathi

724
Preparation and characterization of Gd
2
O
3
thin films by RF magnetron sputtering
Manjunatha Pattabi and G. Arun Kumar Thilipan

726
SERS study of Pd-CTAB interactions in monolayer film
A. Das, K. Priya Madhuri, Sonu Mewada, S. Dhara, and A. K. Tyagi

728
Effect of annealing on structure and magneto-transport properties of Fe/Au multilayer
Surendra Singh, Saibal Basu, C. L. Prajapat, and M. Gupta

730
Emission properties of Ag@SiO
2
/ZnO nanorods' heterostructure
Moumita Mahanti and Durga Basak

732

xxxii

Exchange coupled Co-ferrite/Zn-ferrite bilayer

Subasa C. Sahoo, Baidyanath Sahu, Murtaza Bohra, N. Venkataramani, Shiva Prasad,
and R. Krishnan

734
Crystalline SrBi
4
Ti
4
O
15
thin films on amorphous substrates sputtered by rf sputtering
A. Rambabu and K. C. James Raju

736
Anomalous X-ray scattering study of quantum dots embedded in MBE grown silicon/germanium
multilayers
Manjula Sharma, Milan K. Sanyal, and Mrinmay K. Mukhopadhyay

738
Early stage fractal growth in thin films below the percolation limit
R. Batabyal, J. C. Mahato, Debolina Das, and B. N. Dev

740
Impact of fringing field on the C-V characterization of HfO
2
high- dielectric MOS (p)
capacitors fabricated through atomic layer deposition
Savita Maurya, B. R. Singh, and M. Radhakrishna

742
Structural characterization of polyelectrolyte thin film prepared under applied electric potential
Tanusree Samanta and M. Mukherjee

744
Growth and morphology of rubrene thin films on hydrophilic and hydrophobic substrates
S. Sinha, C.-H. Wang, A. K. M. Maidul Islam, Y.-W. Yang, and M. Mukherjee

746
Simultaneous growth of sub-nanometer deep vacancy island and epitaxial silicide islands on Si
(111)
J. C. Mahato, Debolina Das, R. Batabyal, and B. N. Dev

748
The electrochemical performance of SnO
2
film incorporated with RuO
2

S. N. Pusawale, P. R. Deshmukh, and C. D. Lokhande

750
Effect of post-deposition treatment on energy conversion efficiency of nanostructured CdS/Cu
2
S
thin films
Vidya S. Taur, Rajesh A. Joshi, and Ramphal Sharma

752
Study of percolation behavior in semiconducting La
0.95
MnO
3
/polyvinylidene fluoride
nanocomposites
K. Devi Chandrasekhar, P. M. Manjunatha, N. Vijay Prakash Chaudhary, and A. Venimadhav

754
Oxygen partial pressure influenced structural and optical properties of DC magnetron sputtered
ZrO
2
films
P. Kondaiah, V. Madhavi, and S. Uthanna

756
Electrochemical properties of magnetron sputtered WO
3
thin films
V. Madhavi, P. Kondaiah, O. M. Hussain, and S. Uthanna

758

xxxiii

A novel high transmittance red color filter: ZnS and Ag multilayer
Garima Kedawat, Vipin Kumar Jain, Subodh Srivastava, and Y. K. Vijay

760
Growth temperature effect on a-Si:H thin films studied by constant photocurrent method
N. A. Wadibhasme and R. O. Dusane

762
Influence of RF power on magnetron sputtered AZO films
Mohit Agarwal, Pankaj Modi, and R. O. Dusane

764
Optimization of manganites thin film for electric field and strain control
Himanshu Sharma, Sourabh Jain, D. Dixit, C. V. Tomy, and A. Tulapurkar

766
Characterization of Ni/Zr system by x-ray reflectivity measurements
Debarati Bhattacharya, Pooja Moundekar, and Saibal Basu

768
Electron accumulation/depletion at F
16
CoPc/Znq
3
heterojunction: Kelvin probe and charge
transport study

Ashwini Kumar, R. Prasad, Arvind Kumar, Soumen Samanta, Ajay Singh, A. K. Debnath,
D. K. Aswal, and S. K. Gupta

770
Poly(2,7-carbazole) derivative based air stable and flexible organic field effect transistor

Purushottam Jha, P. Veerender, S. P. Koiry, Vibha Saxena, A. Gusain, A. K. Chauhan,

772
Improved efficiency of organic dye sensitized solar cells through acid treatment

Avani Jain, P. Veerender, Vibha Saxena, Abhay Gusain, P. Jha, S. P. Koiry, A. K. Chauhan,

774
Investigation on the effects of thermal annealing on PCDTBT:PCBM bulk-heterojunction
polymer solar cells

Abhay Gusain, Vibha Saxena, P. Veerender, P. Jha, S. P. Koiry, A. K. Chauhan, D. K. Aswal,
and S. K. Gupta

776
Effect of Co-sensitization and acid treatment on TiO
2
photoanodes in dye-sensitized solar cells

P. Veerender, Vibha Saxena, Abhay Gusain, P. Jha, S. P. Koiry, A. K. Chauhan, D. K. Aswal,
and S. K. Gupta

778
H
2
S sensing properties of RF sputtered SnO
2
films

Kailasa Ganpathi, Manmeet Kaur, Niranjan Ramgir, Niyanta Datta, Shovit Bhattacharya,
A. K. Debnath, D. K. Aswal, and S. K. Gupta

780
Enhanced H
2
S response of Au modified Fe
2
O
3
thin films

Vishal Balouria, A. Singh, Niranjan S. Ramgir, A. K. Debnath, Aman Mahajan, R. K. Bedi,

782

xxxiv

Effect of substrate temperature on optical and morphological properties of ZrO
2
-MgO composite
films
R. B. Tokas, S. Jena, N. M. Kamble, S. Thakur, and N. K. Sahoo

784
Effect of post deposition annealing on the performance of copper phthalocyanine based organic
thin film transistor
N. Padma, Shilpa N. Sawant, Shaswati Sen, and S. K. Gupta

786
High dielectric permittivity in BaFe
12
O
19
/polyvinylidene fluoride composites
K. Devi Chandrsekhar, S. Karthikeyan, A. K. Das, and A. Venimadhav

788
Activation studies of NEG coatings by surface techniques
R. K. Sharma, Jagannath, K. G. Bhushan, S. C. Gadkari, R. Mukund, and S. K. Gupta

790
TSDC and x-ray diffraction analysis of pure and malachite green sensitized polyvinyl carbazole
films
Pankaj Kumar Mishra, Jyoti Mishra, Rachana Kathal, Hariom Pandey, and P. K. Khare

792
Studies of thin films of Ti- Zr -V as non-evaporable getter films prepared by RF sputtering

Nidhi Gupta, Jagannath, R. K. Sharma, S. C. Gadkari, K. P. Muthe, R. Mukundhan,
and S. K. Gupta

794

G. ELECTRONIC STRUCTURE AND PHONONS

Effect of Si doping on ductility of RuAl intermetallics: A first principle study
Bushra Fatima, Nikita Acharya, Sunil Singh Chouhan, and Sankar P. Sanyal

796
Low temperature Raman spectra of rhombohedral La
0.925
Na
0.075
MnO
3

Neha Dodiya, A. Yogi, and Dinesh Varshney

798
Temperature dependent Raman study of Eu
0.75
Y
0.25
MnO
3

Dileep K. Mishra and V. G. Sathe

800
First-principles study of structure and electronic properties of phenyl imidazole
H. R. Sreepad, M. Ramegowda, Khaleel Ahmed, H. M. Dayananda, and Manohara

802
Influence of Co doping on structural and electrical properties of La
0.5
Ce
0.5
Mn
1x
Co
x
O
3

manganites
Irfan Mansuri, M. W. Shaikh, Y. K. Kuo, and Dinesh Varshney

804
A generalised algebraic approach to states having same energy but different potential strengths
Subha Gaurab Roy and Ramendu Bhattacharjee

806

xxxv

Raman scattering in 2H-MoS
2
single crystal
M. P. Deshpande, Sandip V. Bhatt, Vasant Sathe, Bindiya H. Soni, Nitya Garg, and S. H. Chaki

808
Bipolaron by inter-site electron-phonon interaction
N. S. Mondal, S. Nath, S. Bose, and M. Paul

810
Colossal thermal expansion behavior of Ag
3
M(CN)
6
(M=Co,Fe)
R. Mittal, M. Zbiri, H. Schober, S. N. Achary, A. K. Tyagi, and S. L. Chaplot

812
Vibrational modes and electronic structure of Sr
2
GdTaO
6

Binita Ghosh, Sadhan Chanda, Anup Pradhan Sakhya, and T. P. Sinha

814
Evidence of unusual spin polarization of the surface states of W(110) surface

Deep Narayan Biswas, Partha Sarathi Mandal, Shyama R. Varier, Nishaina Sahadev,
and Kalobaran Maiti

816
Study of the surface electronic structure of Si(111) surface using spin and angle resolved
photoemission spectroscopy

Shyama R. Varier, Partha Sarathi Mandal, Nishaina Sahadev, Deep Narayan Biswas,
and Kalobaran Maiti

818
Occurrence of diverse bonding characteristics in CaNi
2
As
2
and CaPd
2
As
2
: A theoretical study
D. S. Jayalakshmi, M. Sundareswari, and M. Manjula

820
First principle study on structural, mechanical and electronic properties of REAg
(RE-Y, La, Pr and Er) intermetallic compounds
A. Sahu, Chandrabhan Makode, J. Pataiya, and Sankar P. Sanyal

822
Comparative study of NaTiO
2
and NaNiO
2
using first principle calculations
Monika Dhariwal, T. Maitra, and Ishwar Singh

824
Instability in coupled electron quantum layers with finite width
L. K. Saini and Mukesh G. Nayak

826
Evidence of bulk nature of the Kondo effect and different surface potentials in CeB
6

Nishaina Sahadev, Deep Narayan Biswas, Sangeeta Thakur, Khadiza Ali, Geetha Balakrishnan,
and Kalobaran Maiti

828
Structural properties of solid nitromethane: A density functional study
S. Appalakondaiah and G. Vaitheeswaran

830
Electronic structure and magnetic ordering of MgV
2
O
4

Ramandeep Kaur, Tulika Maitra, and Tashi Nautiyal

832
The momentum distribution function of a Luttinger liquid
P. J. Monisha, Soma Mukhopadhyay, and Ashok Chatterjee

834

xxxvi

First-principles study of fluorination of L-Alanine
H. R. Sreepad, H. R. Ravi, Khaleel Ahmed, H. M. Dayananda, K. Umakanth, and B. M. Manohara

836
Study of thermally induced spin state transition in NdCoO
3
single crystal
J. Janaki, R. Nithya, S. Ganesamoorthy, T. N. Sairam, T. R. Ravindran, K. Vinod, and A. Bharathi

838
Density functional study on CeMo
2
Si
2
C
U. B. Paramanik, Anupam, C. Geibel, Z. Hossain, and R. Prasad

840
Electronic structure of Co
2
MnSn Heusler alloy

Madhusmita Baral, Soma Banik, Tapas Ganguli, Aparna Chakrabarti, A. Thamizhavel,
D. M. Phase, A. K. Sinha, and S. K. Deb

842
Optical absorption in B
13
cluster: A time-dependent density functional approach
Ravindra Shinde and Meenakshi Tayade

844
Ab initio calculations of yttrium chromite
Vidhya G. Nair, C. Ganeshraj, P. N. Santhosh, and V. Subramanian

846
Large scale configuration interaction calculations of linear optical absorption of octacene and
nonacene
Himanshu Chakraborty and Alok Shukla

848
Designing a new class of III-IV-V semiconductor nanosheets
A. Bhattacharya, S. Chakrabarty, and G. P. Das

850
Ab-initio study of Fe doped molybedenum dichalcogenides
Chamma Tiwari, Ramesh Sharma, and Yamini Sharma

852
High pressure infrared reflectivity measurements on copper doped Ru1212
Himal Bhatt, S. Karmakar, M. N. Deo, M. R. Gonal, N. Patel, and Surinder M. Sharma

854

H. SINGLE CRYSTALS

Detached phenomenon: Its influence on the crystals quality of InSb:Te grown by the VDS
technique
D. B. Gadkari

856
Molecular dynamics simulation of He diffusion in FeCr alloy
A. Abhishek, M. Warrier, and E. Rajendra Kumar

858
The oxalic acid: 2-chloroacetamide crystallization: A new revelation
R. Chitra, R. R. Choudhury, Frederic Capet, and Pascal Roussel

860

xxxvii

Growth of silver doped Li
2
B
4
O
7
single crystals for dosimetric application
G. D. Patra, S. G. Singh, A. K. Singh, D. G. Desai, B. Tiwari, S. Sen, and S. C. Gadkari

862
Scintillation yield uniformity studies on single crystals of Tl doped CsI
D. G. Desai, S. G. Singh, A. K. Singh, Shashwati Sen, Seema Shinde, and S. C. Gadkari

864
Optical and dielectric properties of L-methionine L-methioninium hydrogen maleate single
crystal
P. Vasudevan, S. Sankar, and S. Gokulraj

866
Development of high quality, direction controlled ADP single crystals and the effect of impurities
on their growth
P. Rajesh and P. Ramasamy

868
Effect of cation size at Gd and Al site on Ce energy levels in Gd
3
(GaAl)
5
O
12
sintered pellets
Mohit Tyagi, Fang Meng, Kaitlyn Darby, Merry Koschan, and C. L. Melcher

870
Transport, electrical and microtopography studies of W
3
Se
4
single crystals
D. N. Bhavsar and A. R. Jani

872
Unidirectional growth of potassium hydrogen malate single crystals and its characterizations on
optical, mechanical, dielectric, laser damage threshold studies
K. Boopathi, P. Rajesh, and P. Ramasamy

874
Effect of temperature gradient on detachment of the crystals grown by vertical directional
solidification
D. S. Maske, M. Joshi, R. Choudhary, and D. B. Gadkari

876
Effect of Ce concentration on optical properties of Li
6
Gd(BO
3
)
3
single crystals
A. K. Singh, S. G. Singh, D. G. Desai, S. Sen, and S. C. Gadkari

878
Single crystal growth of 4-chloro-3-nitrobenzophenone using nanoresolution translation by
Bridgman technique and its characterization
K. Aravinth, G. Babu Anandha, and P. Ramasamy

880
Study of surface microstructure and optical properties of as-grown Mo
0.6
W
0.4
Se
2
single crystals
Sunil H. Chaki, M. P. Deshpande, Jiten P. Tailor, M. D. Chaudhary, and K. S. Mahato

882
Synthesis and X-ray structural studies of novel metal-organic complex:
Diiodobis(2-aminopyridine)cadmium(II) single crystal
G. Venkatesan, G. Babu Anandha, and P. Ramasamy

884
Thermoluminescent dosimetric characteristics of irradiated ternary alkali halides doped with
lanthanum
G. Maruthi and R. Chandramani

886

xxxviii

Effect of stirring on the growth rate anisotropy of the metastable -glycine single crystals
K. Renuka Devi and K. Srinivasan

888
Influence of PT composition on the properties of PZN-PT single crystals
B. Srimathy, R. Jayavel, and J. Kumar

890
Growth of Ce added NBT-BT single crystal by flux method and its characterization
S. Shanmuga Sundari and R. Dhanasekaran

892
Influence of solvents on the habit modification of alpha lactose monohydrate single crystals
P. Parimaladevi and K. Srinivasan

894
Nucleation control and growth of metastable -L-glutamic acid single crystals in the presence of
L-tyrosine
P. Dhanasekaran and K. Srinivasan

896
Growth and characterization of N,N-diethyl anilinium picrate (NNDEAP) single crystals
R. Subramaniyan, G. Babu Anandha, and P. Ramasamy

898
Study of the flow properties using simulation modeling for the melt growth by
Bridgman-Stockbarger method
M. Srinivasan and P. Ramasamy

900
Indentation size effect on some glycine based nonlinear optical crystals
N. Gopi Krishna, Ch. Sateesh Chandra, D. Nagaraju, and P. V. Shekar

902
Optical properties of Eu
2+
doped antipervoskite fluoride single crystals
D. Joseph Daniel, R. Nithya, P. Ramasamy, and U. Madhusoodanan

904
Growth and characterization of L-serine formate nonlinear optical single crystal
P. Krishnan, K. Gayathri, and G. Anbalagan

906
Linear optical and SHG characterization of new chalcone crystals
S. Raghavendra, A. Jayarama, T. Chandra Shekhara Shetty, and S. M. Dharmaprakash

908
Growth and characterization of a nonlinear optical crystal: Bisglycine hydrogen chloride
Ch. Sateesh Chandra, N. Gopi Krishna, P. V. Raja Shekar, and D. Nagaraju

910
The negative thermal expansion coefficient in lithium niobate single crystals
J. C. Vyas and S. G. Singh

912
Structural, morphological and electrical studies of lithium ion irradiated sodium potassium
niobate single crystal grown by flux method
R. Saravanan, D. Rajesh, S. V. Rajasekaran, R. Perumal, M. Chitra, and R. Jayavel

914

xxxix

Impact of firing on the optically stimulated luminescence of geological quartz
D. K. Koul and G. S. Polymeris

916

I. TRANSPORT PROPERTIES

Diffusion of water in bentonite clay: Neutron scattering study

V. K. Sharma, S. A. Prabhudesai, R. Raut Dessai, J. A. Erwin Desa, S. Mitra,
and R. Mukhopadhyay

918
Millisecond transient current investigations in vectra B950 polymer liquid crystal
J. K. Quamara, S. K. Mahna, and Sanjeev Garg

920
Synthesis, electrical and thermal properties of Bi
4
V
2x
Zr
x
O
11
(x=0.0 & 0.02) ceramics
S. Sahu, S. K. Barbar, S. Jangid, and M. Roy

922
Effect of ionic-size change of the rare earth ion on the electrical properties of the hole doped
double perovskite Gd
0.95
Sr
0.05
BaCo
2
O
5.5

J. Janaki, V. Rajaji, T. Geetha Kumary, S. Kalavathi, and A. Bharathi

924
Anisotropic behavior of DC resistivity in Sr
3
NiPtO
6
and Sr
3
CuPtO
6
single crystals
S. Chattopadhyay and S. Majumdar

926
Structure-property correlations in monovalent mixed oxide La
1x
K
x
MnO
3
(0.0 x 0.3
manganites

Davit Dhruv, R. K. Trivedi, Bhumika Nimavat, Sanjay Kansara, D. D. Pandya, M. J. Keshvani,
P. S. Solanki, Bharat Kataria, D. G. Kuberkar, and N. A. Shah

928
Structural and transport properties of NdCrO
3
nanoceramics
Sujoy Saha, Anup Pradhan Sakhya, Sayantani Das, and T. P. Sinha

930
Polaronic glassiness in Pr
0.5
Ca
0.5
MnO
3

A. Karmakar, S. Majumdar, and S. Giri

932
Dielectric relaxation in multiferroic BiFeO
3

K. Dey, S. Majumdar, and S. Giri

934
Effect of porosity on impedance of CaF
2
ceramic
Shashwati Sen, Garima Mittal, S. K. Deshpande, and S. C. Gadkari

936
Effect of HCl doping in polyaniline: Transport and optical studies
J. Sannigrahi and S. Majumdar

938

xl

Monte Carlo simulation of charge transport in disordered organic thin films: Applicability of
Meyer-Neldel rule for extracting energetic disorder
S. Raj Mohan, Manoranjan P. Singh, M. P. Joshi, and L. M. Kukreja

940
Effect of Y doping on magnetic and transport properties of La
0.7
Sr
0.3
CoO
3

G. D. Dwivedi, K. K. Shukla, P. Shahi, O. K. Jha, A. K. Ghosh, A. K. Nigam,
and Sandip Chatterjee

942
Evanescent mode transport and its application to nano-electronics
Sreemoyee Mukherjee and Prosenjit Singha Deo

944
Structural and dielectric properties of Y
1/2
Er
1/2
FeO
3

Indrani Das, Sadhan Chanda, Alo Dutta, Sourish Banerjee, and T. P. Sinha

946
Electrical properties of strontium doped yttrium manganite oxide
Rajesh K. Thakur, Rasna Thakur, N. Kaurav, G. S. Okram, and N. K. Gaur

948
Lattice thermal conductivity of bilayer graphene
M. D. Kamatagi, S. M. Galagali, N. S. Sankeshwar, and B. G. Mulimani

950
Molecular dynamics dependence of overhauser-enhanced magnetic resonance imaging (OMRI):
An ESR study

V. Meenakumari, A. Milton Franklin Benial, Kazuhiro Ichikawa, Ken-ichi Yamada, A. Jawahar,
and Hideo Utsumi

952
High ionic conductivity and desirable stability properties of PNC for renewable energy
applications
A. L. Sharma and Awalendra K. Thakur

954
Structural and transport properties of Dy substituted YBaCo
4
O
7

Bharat Singh, Naresh Kumar, S. Rayaprol, and N. K. Gaur

956
Pore topology and diffusion of acetylene in CuBTC metal organic framework
S. A. Prabhudesai, V. K. Sharma, S. Mitra, and R. Mukhopadhyay

958
Energy and momentum loss rates of hot electrons in a supported bilayer graphene
K. S. Bhargavi and S. S. Kubakaddi

960
Absolutely continuous spectrum and ballistic transport in a one-dimensional quasiperiodic
system
Biplab Pal and Arunava Chakrabarti

962
High pressure studies on topological insulator Bi
2
Se
3

T. R. Devidas, Awadhesh Mani, and A. Bharathi

964

xli

Synthesis and electrical transport properties of SnS nanoparticles
S. H. Chaki, M. P. Deshpande, M. D. Chaudhary, J. P. Tailor, and K. S. Mahato

966
Structural and dielectric properties of LaFe
1x
Zn
x
O
3
(0x0.3)
Irshad Bhat, Shahid Husain, and Wasi Khan

968
Observation of current-induced voltage jump at low temperature in VO
2
nanowires

Shubhankar Das, A. Rastogi, P. C. Joshi, Mandeep Kaur, S. C. Husale, T. D. Senguttuvan,
Z. Hossain, W. Prellier, and R. C. Budhani

970
Competing Kondo and e-e interaction in Ce
2.1
Nd
0.9
Al

Durgesh Singh, S. Shanmukharao Samatham, D. Venkateshwarlu, Mohan Gangrade,
and V. Ganesan

972
Study of dielectric relaxation at room temperature of the composite (100-x) LCMO/(x) BTO
Momin Hossain Khan, Sudipta Pal, and Esa Bose

974
Electrical properties of Ba doped LSGM for electrolyte material of solid oxide fuel cells
Raghvendra, Prabhakar Singh, and Rajesh Kumar Singh

976
Structural and transport properties of two new Heusler type Ru
2
VAl and Ru
2
VGa compounds
Sanchayita Mondal, Chandan Mazumdar, and R. Ranganathan

978
Sb concentration dependent power factor of n-type thermoelectric material Bi
1x
Sb
x
alloy
K. Malik, Diptasikha Das, A. K. Deb, S. Bandyopadhyay, and Aritra Banerjee

980
Single molecule conductance: Role of electrode morphology at the nanoscale
Divakar Ravi, C. P. Karthika, and Arijit Sen

982
Influence of particle shape on viscosity of nanofluids
Gaganpreet and Sunita Srivastava

984
Contrasting effects of compressive and tensile strain and doping-induced opening of
charge-transfer gap in NdNi
0.90
Mn
0.10
O
3
thin films
Mahesh Chandra, Amit Khare, Fozia Aziz, Rakesh Rana, D. S. Rana, and K. R. Mavani

986
Fabrication and characterization of indium gallium zinc oxide (IGZO) thin film transistors with
(La
0.5
Y
0.5
)
2
O
3
gate insulator
Bhaumik V. Mistry, Jaydeep Mistry, U. N. Trivedi, V. G. Joshi, and U. S. Joshi

988
Structural and dielectric properties of Zn
1x
Mg
x
O
Parmod Kumar, Yogesh Kumar, Hitendra K. Malik, and K. Asokan

990
Dependency of dielectric constant on the cation distribution for magnetite nanoparticles
Geeta Rana, Deepika Kandpal, and Umesh C. Johri

992

xlii

Electrical and magnetic property of Al
62
Cu
25.5
Fe
12.5
icosahedral quasicrystal: Spin-orbit
scattering

M. K. Ray, K. Bagani, B. Ghosh, M. Sardar, S. Banerjee, V. C. Srivastava,
and N. K. Mukhopadhyay

994
Effect of TiO
2
ceramic filler on PEG-based composite polymer electrolytes for magnesium
batteries
Anji Reddy Polu, Ranveer Kumar, K. Vijaya Kumar, and N. Krishna Jyothi

996
Nonlinear dielectric response of BaBi
4
Ti
4
O
15
ceramics
Sunil Kumar, D. A. Ochoa, J. E. Garcia, and K. B. R. Varma

998
Enhanced figure of merit in (AgCrSe
2
)
0.75
(CuCrSe
2
)
0.25

S. Bhattacharya, R. Bhatt, R. Basu, A. Singh, D. K. Aswal, and S. K. Gupta

1000
Dramatic thermal conductivity reduction in PbSe
0.5
Te
0.5

Ranita Basu, S. Bhattacharya, Ranu Bhatt, Ajay Singh, D. K. Aswal, and S. K. Gupta

1002
Influence of Cu intercalation on thermal transport properties of titanium diselenide
R. Bhatt, S. Bhattacharya, R. Basu, A. Singh, D. K. Aswal, and S. K. Gupta

1004
Flux induced fano peak splitting in asymmetric coupled quantum dot system
Bharat Bhushan Brogi, Shyam Chand, and P. K. Ahluwalia

1006
Anomalous dielectric and AC conductivity behavior of the nanocrystalline Ni-Cu ferrite
synthesized via combustion method
B. J. Madhu, B. N. Rashmi, Arshiya Banu, G. A. Seema, B. Shruthi, and H. S. Jayanna

1008
Structure and properties of RELiGe
2
(RE = La-Nd, Sm-Gd, Yb) compounds
Abishek K. Iyer, Udumula Subbarao, and Sebastian C. Peter

1010

J. SEMICONDUCTOR PHYSICS

Effects of magnetic field and the built-in internal fields on the absorption coefficients in a
strained wurtzite GaN/AlGaN quantum dot
N. S. Minimala and A. John Peter

1012
Strain induced optical gain in a Zn
x
Cd
1x
Te/ZnTe quantum dot nanostructure
R. Sangeetha and A. John Peter

1014
Mechanical stiffening of transition metal carbides: XC X = Ti, Zr, Nb, Hf, Ta)
Dinesh Varshney, S. Shriya, and Namita Singh

1016

xliii

Effects of gallium alloy content and the geometrical confinement on effective exciton g-factor in a
III-V semiconductor quantum dot
N. R. Senthilkumar and A. John Peter

1018
Dielectric effect of changes of refractive index in a Mg based II-VI semiconductor nanostructure
J. Abraham Hudson Mark and A. John Peter

1020
Enhanced thermoelectric properties of Pb
0.90
Sn
0.10
Te by Yb
P. K. Rawat, B. Paul, and P. Banerji

1022
Studies on ZnO nanorods/CuInS
2
coaxial n-p heterojunction arrays
Shrabani Panigrahi and Durga Basak

1024
Synthesis of nanocrystalline thin films of gold on the surface of GaSb by swift heavy ion
Vidya Jadhav, S. K. Dubey, A. D. Yadav, and A. Singh

1026
Reliability studies on Si PIN photodiodes under Co-60 gamma radiation
Y. P. Prabhakara Rao, K. C. Praveen, Y. Rejeena Rani, and A. P. Gnana Prakash

1028
A comparison of 75 MeV boron and 50 MeV lithium ion irradiation effects on 200 GHz SiGe
HBTs
K. C. Praveen, N. Pushpa, H. B. Shiva, J. D. Cressler, Ambuj Tripathi, and A. P. Gnana Prakash

1030
Dielectric response of polyethersulphone (PES) polymer irradiated with 145 MeV Ne
6+
ions
S. Asad Ali, Rajesh Kumar, Wasi Khan, A. H. Naqvi, and R. Prasad

1032
Annealing behavior of cadmium ion implanted GaSb
S. D. Pandey and S. K. Dubey

1034
Structural, optical and electrical studies on CdO thin films using spray pyrolysis technique
K. Sankarasubramanian, R. Solaichamy, K. Sethuraman, R. Rameshbabu, and K. Ramamurthi

1036
High pressure structural phase transition of EuS
Ritu Dubey, Sadhna Singh, and Madhu Sarwan

1038
Reflectance contrast spectroscopy for distinguishing between monolayer and bilayer graphene
Nihit Saigal and Sandip Ghosh

1040
Photoluminescence and defects in ultrathin SnO
2
films
Shikha, D. K. Pandya, and S. C. Kashyap

1042
Theoretical study of the optical behavior of HgAl
2
Se
4

Poonam Singh, Monika Sharma, and U. P. Verma

1044
Optical properties and defect related measurement of SnO
2
cauliflower
Dipa Dutta and D. Bahadur

1046

xliv

Role of indium in highly crystalline ZnO thin films
Anil Singh, Sujeet Chaudhary, and Dinesh K. Pandya

1048
Photoresponse study on transition metal (Co, Ni, Mn) doped ZnO thin films
R. Rajalakshmi and S. Angappane

1050
Electronic specific heat of armchair graphene nanoribbons: Effect of subbands
A. S. Nissimagoudar and N. S. Sankeshwar

1052
Strain profile in GaN/AlGaN nano-heterostructure
Sapna Gupta, F. Rahman, and P. A. Alvi

1054
Thermo-elastic and ductile properties of Samarium chalcogenides at high pressures
A. K. Baraiya, G. S. Raypuria, and D. C. Gupta

1056
Improvement in the thermoelectric properties of Zn
4
Sb
3
induced by Sb deficiency
Anup V. Sanchela, Ajay D. Thakur, and C. V. Tomy

1058
Chalcogen doping at anionic site: A scheme towards more dispersive valence band in CuAlO
2

Nilesh Mazumder, Dipayan Sen, and Kalyan Kumar Chattopadhyay

1060
Elastic constants and pressure derivative of elastic constants of Si
1x
Ge
x
solid solution
A. R. Jivani, J. K. Baria, P. S. Vyas, and A. R. Jani

1062
Electrical properties of solution processed highly transparent ZnO TFT with organic gate
dielectric
Nirav C. Pandya, Nikhil G. Joshi, U. N. Trivedi, and U. S. Joshi

1064
Surface and morphological studies of pure and Sb doped thin film gas sensors
Archana Gupta, P. Rajaram, and M. C. Bhatnagar

1066

K. SUPERCONDUCTIVITY, MAGNETISM AND SPINTRONICS

Structural, transport and elastic properties of LaTiO
3

Renu Choithrani, Masroor Ahmad Bhat, and N. K. Gaur

1068
Inverse magnetocaloric effect in Ce(Fe
0.96
Ru
0.04
)
2
: Effect of fast neutron irradiation

V. Dube, P. K. Mishra, A. K. Rajarajan, C. L. Prajapat, P. U. Sastry, S. V. Thakare, M. R. Singh,
and G. Ravikumar

1070
Magnetic transition in CaFe
2
As
2
studied via hyperfine field measurements for
66
Ga by TDPAD
technique
S. K. Mohanta, S. M. Davane, Neeraj Kumar, A. Thamizhavel, and S. N. Mishra

1072

xlv

Effect of annealing on the structural, microstructural and magnetic properties in
Ni
46
Co
4
Mn
38
Sb
12
ribbons
Roshnee Sahoo, D. M. Raj Kumar, D. Arvindha Babu, K. G. Suresh, and M. Manivel Raja

1074
Magnetic and transport studies in Co
2
TiGa alloy
Lakhan Pal, K. G. Suresh, and A. K. Nigam

1076
Influence of band Jahn-Teller distortion on the magnetoresistance in manganites
L. Haritha, G. Gangadhar Reddy, and A. Ramakanth

1078
Development of ferromagnetic Co
1.5
Fe
1.5
O
4
ferrite by varying pH value during chemical
co-precipitation
R. N. Bhowmik and A. Bharathi

1080
Prussian blue based molecular magnet K
0.3
Mn
2.85
[Cr(CN)
6
]
2
nH
2
O with ferrimagnetic ordering
temperature of 60 K
Pramod Bhatt, Ranu Bhatt, M. D. Mukadam, and S. M. Yusuf

1082
Electron phonon interaction in Hubbard model
S. Nath, N. S. Mondal, N. K. Ghosh, and S. K. Bhowmick

1084
Magnetic properties of Cu
70.9
Al
18.1
Mn
11
alloy
S. Chatterjee and S. Majumdar

1086
Magnetic investigation of Ni
50
Mn
33
In
12
Ga
5
alloy
S. Pramanick, S. Chatterjee, and S. Majumdar

1088
Study of magnetocaloric effect in GdRhIn compound
Sachin B. Gupta and K. G. Suresh

1090
Electrical transport and magnetic properties of superconducting Mo
52
Re
48
alloy
Shyam Sundar, L. S. Sharath Chandra, V. K. Sharma, M. K. Chattopadhyay, and S. B. Roy

1092
Magnetization and neutron diffraction study of Tb
0.9
Y
0.1
MnO
3

Keka R. Chakraborty, R. Shukla, M. D. Mukadam, S. D. Kaushik, A. K. Tyagi, V. Siruguri,
and S. M. Yusuf

1094
Structural and Mssbauer spectroscopic study of cubic phase hydrogen storage alloys
Ti
2
Nb
1x
Fe
x

S. S. Meena, Priyanka Das, A. Kumar, S. Banerjee, C. G. S. Pillai, and S. M. Yusuf

1096
High coercivity through texture formation in SmCo
5
/Co multilayers
P. U. Sastry, P. K. Mishra, M. Krishnan, P. Chowdhury, and G. Ravikumar

1098

xlvi

Half metallic ferromagnetism in ACaB (A = Li, Na and K) compounds-DFT study
R. Umamaheswari, M. Yogeswari, and G. Kalpana

1100
Fermi surface studies of Co-based Heusler alloys: Ab-initio study
Swetarekha Ram and V. Kanchana

1102
Superconductivity in BiS
2
based Bi
4
O
4
S
3
novel compound
Shiva Kumar Singh, Anuj Kumar, Shruti, G. Sharma, S. Patnaik, M. Husain, and V. P. S. Awana

1104
Bulk superconductivity at 5K in NdO
0.5
F
0.5
BiS
2

Rajveer Jha, Anuj Kumar, Shiva Kumar Singh, and V. P. S. Awana

1106
Study of magnetic properties of spin-dependent Falicov-Kimball model on a triangular lattice
Sant Kumar, Umesh K. Yadav, Tulika Maitra, and Ishwar Singh

1108
Structural and magnetic ordering in Co
2
MnSi films on (001) SrTiO
3

Himanshu Pandey, P. C. Joshi, and R. C. Budhani

1110
Exchange bias effect in Co(Cr
0.925
Fe
0.075
)
2
O
4

R. Padam, Swati Pandya, S. Ravi, A. K. Grover, and D. Pal

1112
Frustrated non-collinearity in the magnetic behaviour of layered VX
2
[X = Cl, Br, I] systems
A. H. M. Abdul Wasey, D. Karmakar, and G. P. Das

1114
Magnetocaloric properties of Ni
2+x
Mn
1x
Sn Heusler alloys
M. D. Mukadam, Pramod Bhatt, and S. M. Yusuf

1116
Study of transport and magnetic properties in new BiS
2
based layered LaO
0.5
F
0.5
BiS
2

superconductor
Shruti, Anuj Kumar, Rajveer Jha, S. Patnaik, and V. P. S. Awana

1118
Investigation of junction magnetoresistance in Co
0.65
Zn
0.35
Fe
2
O
4
/p-Si heterostructure for
spintronics

1120
Possibility of spatial inversion symmetry breaking by magnetic ordering in Y
2
CoMnO
6

G. Sharma, J. Saha, and S. Patnaik

1122
Neutron diffraction studies on cobalt substituted BiFeO
3

J. Ray, A. K. Biswal, S. Acharya, P. D. Babu, V. Siruguri, and P. N. Vishwakarma

1124
Temperature dependence of magnetotransport behavior and its correlation with inter-particle
interaction in Cu
100x
Co
x
granular films
Dinesh Kumar, Sujeet Chaudhary, and Dinesh K. Pandya

1126

xlvii

Dynamical structure factor of Fulde-Ferrell-Larkin-Ovchinnikov superconductors
Arghya Dutta and Jayanta K. Bhattacharjee

1128
Structural and magnetic studies of Al
3+
doped cobalt ferrites CoFe
2x
Al
x
O
4
(x=0.0, 0.2, 0.4)
Rabia Pandit, Pawanpreet Kaur, K. K. Sharma, and Ravi Kumar

1130
Structure and magnetism of FeMnO
3

S. Rayaprol, S. D. Kaushik, P. D. Babu, and V. Siruguri

1132
Magnetic properties of GdT
0.17
Sn
2
(T = Co, Cu) compounds
Krishanu Ghosh, Chandan Mazumdar, R. Ranganathan, and S. Mukherjee

1134
Strong correlations in the two-dimensional extended Holstein-Hubbard model
I. V. Sankar and Ashok Chatterjee

1136
Temperature dependent spin injection properties of self-assembled epitaxial Ni nanoparticles
embedded metallic TiN matrix/p-Si heterojunction

1138
Stability of high spin polarization via substituting spelement in Co
2
MnSn
1x
Ga
x
Heusler alloys
Mukhtiyar Singh, Hardev S. Saini, and Manish K. Kashyap

1140
Magnetic and transport relaxation property of La
0.85
Sr
0.15
CoO
3
single crystals
Kaustuv Manna, D. Samal, Suja Elizabeth, and P. S. Anil Kumar

1142
Effect of Pt layer thickness on perpendicular magnetic anisotropy in ultrathin Co/Pt multilayers
P. D. Kulkarni, M. Krishnan, H. C. Barshilia, and P. Chowdhury

1144
Structural and magnetic properties of dispersed nickel ferrite nanoparticles synthesized through
thermal decomposition route
Bhaskar Chandra Behera, Ravindra A. Venkata, Chandan Srivastava, and Prahallad Padhan

1146
Synthesis and characterization of barium hexagonal ferrite
M. Manikandan and C. Venkateswaran

1148
Destruction of magnetic frustration by a partial replacement of Ca by Gd in a spin chain
compound Ca
3
Co
2
O
6

Tathamay Basu, Kartik K. Iyer, P. L. Paulose, and Echur V. Sampathkumaran

1150
Development of multichannel MEG system at IGCAR

N. Mariyappa, C. Parasakthi, K. Gireesan, S. Sengottuvel, Rajesh Patel, M. P. Janawadkar,
T. S. Radhakrishnan, and C. S. Sundar

1152
Study of quaternary Heusler alloy Co
2
CrAl
1x
Si
x

K. Seema and Ranjan Kumar

1154

xlviii

Electronic band structure of LaO
1x
F
x
BiS
2
: A recently invented family of superconductors
Jagdish Kumar, P. K. Ahluwalia, and V. P. S. Awana

1156
Single crystals of iron chalcogenide superconductor FeCr
0.02
Se: Growth, characterization and
vortex pinning properties
Anil K. Yadav, Ajay D. Thakur, and C. V. Tomy

1158
Sintering effect on structural and magnetic properties of Ni
0.6
Zn
0.4
Fe
2
O
4
ferrite

Manoj M. Kothawale, R. B. Tangsali, G. K. Naik, J. S. Budkuley, Sher Singh Meena,
and Pramod Bhatt

1160
Effect of europium substitution on the magnetic and optical properties of nanostructured
bismuth ferrite
A. Tamilselvan, M. Sakar, C. Nayek, P. Murugavel, and S. Balakumar

1162
Exchange bias in ball-milled LaFeO
3

S. D. Kaushik, S. Rayaprol, P. D. Babu, and V. Siruguri

1164
A study on pulsed laser deposited metallic spin valves
Sayak Ghoshal and P. S. Anil Kumar

1166
Exchange bias and its tuning in magnetic compensated Nd doped ferromagnetic samarium metal
Swati Pandya, S. Ramakrishnan, and A. K. Grover

1168
Improved magnetic properties of microwave processed Mn
0.5
Zn
0.5
Fe
2
O
4
particles
T. Suneetha, Subhash C. Kashyap, and Hem C. Gupta

1170
Thickness dependence ferromagnetic resonance in Ta/Ni
81
Fe
19
bilayer nanostructures
Nilamani Behera, Sujeet Chaudhary, and Dinesh K. Pandya

1172
Vortex pinning mechanism in single crystal of iron arsenide superconductor SrFe
1.7
Co
0.3
As
2

Ajay D. Thakur, A. K. Yadav, A. Thamizhavel, C. V. Tomy, S. Ramakrishnan, and A. K. Grover

1174
Search for ferromagnetism in transition metal doped monoclinic HfO
2

K. Seema and Ranjan Kumar

1176
Magnetoresistance investigations in exchange-biased IrMn/NiFe bilayers
Himanshu Fulara, Sujeet Chaudhary, and Subhash C. Kashyap

1178
Fingerprint for flux line lattice melting in a very weakly pinned crystal of 2H-NbSe
2

Ulhas Vaidya, S. Ramakrishnan, and A. K. Grover

1180
Evolution of microstructure during formation of Nb
3
Sn superconducting phase

A. K. Singh, Shivendra Kumar, Satya Prakash Pasi, A. Laik, M. M. Hussain, K. K. Abdulla,
and G. K. Dey

1182

xlix

L. NOVEL MATERIALS

Specific heat of Pr
0.5
A
0.5
CoO
3
(A=Ca and Sr)
N. K. Gaur, Rasna Thakur, Rajesh K. Thakur, and A. Srivastava

1184
Lifshitz transition in bi-layer graphene
Ajay Pratap Singh Gahlot

1186
Temperature and pressure dependent thermodynamical properties of uranium dinitrides: UN
2

Swarna Shriya, S. Chaudhary, M. Varshney, and Dinesh Varshney

1188
Effects of sintering temperature variation on microstructure and magnetic nature of Al diluted
La
0.7
Ca
0.3
MnO
3

Manish Kumar, R. J. Choudhary, and D. M. Phase

1190
Synthesis of gadolinium silicate by hydrothermal method
Seema Shinde, M. Ghosh, Shashwati Sen, S. G. Singh, S. C. Gadkari, and S. K. Gupta

1192
Spin momentum density of Nd using Compton spectroscopy
Jagrati Sahariya, Shailja Tiwari, Alpa Dashora, H. S. Mund, M. Itou, Y. Sakurai, and B. L. Ahuja

1194
Soft ferromagnetism and semiconductor to metal transition in Li
0.5
Mn
0.5
Fe
2
O
4
ferrite
G. Vijayasri and R. N. Bhowmik

1196
Synthesis of novel multiferroic composite film of MnFe
2
O
4
-poly (vinylidene-fluoride)-BaTiO
3

Amit Kumar and K. L. Yadav

1198
Effect of Fe incorporation on the optical behavior of ZnO thin films prepared by sol-gel derived
spin coating techniques
R. Ajay Rakkesh, R. Malathi, and S. Balakumar

1200
Crossover from more to less ordered vortex state on field-cooling a weakly pinned crystal of
Ca
3
Rh
4
Sn
13

Santosh Kumar, C. V. Tomy, A. K. Grover, G. Balakrishnan, and D. McK Paul

1202
Rietveld refinement and FTIR analysis of bulk ceramic Co
3x
Mn
x
O
4
compositions
P. L. Meena, Ravi Kumar, and K. Sreenivas

1204
Effect of variation of tin concentration on the properties of Cu
2
ZnSnS
4
thin films deposited using
chemical spray pyrolysis
V. G. Rajeshmon, Abin Kuriakose, C. Sudha Kartha, and K. P. Vijayakumar

1206
Specific heat and thermal expansion of GdCoO
3

N. K. Gaur, Rasna Thakur, and Rajesh K. Thakur

1208

l

Raman and AFM study of gamma irradiated plastic bottle sheets
Yasir Ali, Vijay Kumar, R. G. Sonkawade, and A. S. Dhaliwal

1210
Conductivity studies on PEMA based polymer electrolyte system with LiClO
4
salt
S. Rajendran, K. Senthil, K. Kesavan, Chithra M. Mathew, and T. Mahalingam

1212
Role of magnetostriction in magnetoelectric properties of NdCrTiO
5

J. Saha, G. Sharma, and S. Patnaik

1214
Sonochemically precipitated spinel Co
3
O
4
and NiCo
2
O
4
nanostructures as an electrode materials
for supercapacitor
N. Padmanathan and S. Selladurai

1216
Electromagnetic absorption and shielding behavior of polyaniline-antimony oxide composites
Muhammad Faisal and Syed Khasim

1218
Structural and piezoelectric properties of BiFeO
3
thin films prepared by spin coating method
R. Kennedy, D. Sornadurai, K. Ganesan, and J. Jebaraj

1220
Photonic aspect of sea shell
Aditi Sarkar, Arnab Gangopadhyay, and A. Sarkar

1222
Linear and nonlinear properties of L-histidinium dinitrate
S. Arulmozhi, M. Dinesh Raja, and J. Madhavan

1224
Luminescence properties of novel NaSrB
5
O
9
:Eu
3+
phosphor
G. R. Dillip and B. Deva Prasad Raju

1226
Effect of conventional and microwave sintering on ceramic BiFeO
3

K. Rama Obulesu and K. C. James Raju

1228
Synthesis structural and luminescence analysis of NaGd
1x
Tb
x
(WO
4
)
2
solid solution for white
LED application
A. Durairajan, D. Thangaraju, D. Balaji, and S. Moorthy Babu

1230
Single phase synthesis and room temperature neutron diffraction studies on multiferroic
PbFe
0.5
Nb
0.5
O
3

Shidaling Matteppanavar, Basavaraj Angadi, and Sudhindra Rayaprol

1232
Synthesis and characterization of Eu
3+
:YAG nanopowder by precipitation method
D. Balaji, D. Thangaraju, A. Durairajan, and S. Moorthy Babu

1234
Shape controlled synthesis of Cu
2
O microcrystals and their structural and optical properties
G. Prabhakaran and Ramaswamy Murugan

1236

li

Low temperature dielectric properties of YMn
0.95
Ru
0.05
O
3

Rajesh K. Thakur, Rasna Thakur, G. S. Okram, N. Kaurav, and N. K. Gaur

1238
Double negative refraction in barium substituted magnesium ferrite in the microwave frequency
region
P. Chithra lekha, S. Dinesh Kumar, N. Yogesh, and V. Subramanian

1240
Mechanically strained tuning of the electronic and dielectric properties of monolayer honeycomb
structure of tungsten disulphide (WS
2
)
Ashok Kumar, Brij Mohan, Arun Kumar, and P. K. Ahluwalia

1242
Combustion synthesis of novel boron carbide
R. Saai Harini, E. Manikandan, S. Anthonysamy, V. Chandramouli, and D. Eswaramoorthy

1244
Topographical studies on GNF crystals of non linear optical origin
M. M. Khandpekar and S. P. Pati

1246
Structural studies of Na
4
(Th
x
U
1x
)(MoO
4
)
4
(x = 0.5, 0.8)
N. D. Dahale, S. K. Sali, Meera Keskar, Rohan Phatak, and S. Kannan

1248
Synthesis of Ag coated Cr
4+
/Cr
3+
nanocomposites by mechanical attrition method
M. Patange, J. Jadhav, and S. Biswas

1250
First principle calculation of bulk electronic properties of cubic SrMO
3
perovskites (M = Ti, Zr)
Avinash Daga, Smita Sharma, and K. S. Sharma

1252
The effect of Pr co-dopant in samarium doped ceria
V. Venkatesh, V. Prashanth Kumar, Y. S. Reddy, and C. Vishnuvardhan Reddy

1254
Diffuse phase transition in Li
0.12
Na
0.88
NbO
3
piezoelectric ceramics
Supratim Mitra, Ajit R. Kulkarni, and Om Prakash

1256
Effects of chemical disorder on magnetism in inverse Heusler alloy Mn
2
NiSn
Souvik Paul and Subhradip Ghosh

1258
Study of de-watering from the gelatinous precipitate formed during co-precipitation of Nd-YAG
powder
Sanjib Karmakar, Rachna Sharma, S. K. Pathak, S. M. Gupta, and P. K. Gupta

1260
Raman studies of chemically and thermally reduced graphene oxide
Madhusmita Sahoo, Rajini P. Antony, Tom Mathews, S. Dash, and A. K. Tyagi

1262
Synthesis and structural characterization lithium nickel oxide at different temperatures
K. Vijaya Babu, V. Veeraiah, P. S. V. Subba Rao, and Paulos Taddesse Shibeshi

1264

lii

Studies on PEO-BMImHSO
4
solid polymer electrolyte
S. S. Pundir, Kuldeep Mishra, and D. K. Rai

1266
Magnetic and ferroelectric studies of double perovskite (KBi)(FeNb)O
6
ceramics

B. K. Choudhary, A. K. Himanshu, Uday Kumar, S. K. Bandyopadhayay, Pintu Sen, S. N. Singh,
and T. P. Sinha

1268
Structural and multiferroic properties of YMnO
3
ceramics synthesized by co-precipitation
method
M. Muneeswaran, C. Mascovani, and N. V. Giridharan

1270
Growth and characterization of potassium acid phthalte for third order NLO applications
B. Sivakumar, S. Gokul Raj, G. Ramesh Kumar, and R. Mohan

1272
Magnetodielectric properties of frustrated antiferromagnet LiCrO
2

A. K. Singh, K. Singh, Tathamay Basu, K. K. Iyer, P. L. Paulose, and E. V. Sampathkumaran

1274
Enhance of ferroelectric properties by modifying Pb
2+
side by Mg
2+
in PZT (52/48) ceramics
P. Kour, Pawan Kumar, Manoranjan Kar, and S. K. Sinha

1276
Optical and dielectric properties of TiO
2
doped PVA-CN/LiClO
4
composite electrolyte
Sunil G. Rathod, R. F. Bhajantri, V. Ravindrachary, P. K. Pujari, and T. Sheela

1278
Photochromic and microstructural properties of methyl orange doped poly(vinyl alcohol)
R. F. Bhajantri, Renuka Sali, V. Ravindrachary, P. K. Pujari, T. Sheela, and Sunil G. Rathod

1280
Effect of Ni doping on the structural, optical and magnetic properties of Zno
Gunjan Srinet, Ravindra Kumar, and Vivek Sajal

1282
Structural and optical properties of copper zinc tin sulphide (CZTS) material synthesized using
binary sulphide precursors
K. K. Patel, D. V. Shah, and Vipul Kheraj

1284
Structural stability of BiFeO
3
by chemical modification in Bi as well as Fe sites
Chandrakanta Panda , Pawan Kumar, and Manoranjan Kar

1286
Molecular dynamics studies of radiation damage in yttria
Manan Dholakia, Gurpreet Kaur, and M. C. Valsakumar

1288
Growth of fluorine doped SnO
2
nanostructures by spin coating of ultrasonically prepared gel
precursor
Y. C. Goswami, Vijay Kumar, V. Ganesan, and P. Rajaram

1290
Structural and photoluminescence properties of Zn
2
SiO
4
:Tb
3+
& Zn
2
SiO
4
:Tb
3+
+Li
+
phosphors
B. Chandra Babu and S. Buddhudu

1292

liii

Effect of chromium doping on the resistivity behavior of gadolinium manganite
Anchit Modi, Rajesh K. Thakur, Rasna Thakur, G. S. Okram, and N. K. Gaur

1294
Dimensional crossover in chemical potential of synthetic spin-orbit coupled Fermi systems
Reena Gupta, Dilna Azhikodan, G. S. Singh, and Jrgen Bosse

1296
Observation of dielectric and magnetic anomalies in multiferroic PbTi
0.5
Fe
0.5
O
3
compound
Snehlata Gupta, S. Chakrabarti, and V. R. Palkar

1298
Blue light emitting naphthalimides for organic light emitting diodes
Hidayath Ulla, B. Garudachar, M. N. Satyanarayan, G. Umesh, and A. M. Isloor

1300
Preparation and characterization of NaClO
4
doped poly(vinyl alcohol)/sodium alginate
composite electrolyte
T. Sheela, R. F. Bhajantri, V. Ravindrachary, P. K. Pujari, and Sunil G. Rathod

1302
Charge transport in a zigzag silicene nanoribbon
Nakul Mehrotra, Niraj Kumar, and Arijit Sen

1304
Enhanced dielectric and ferroelectric properties of Ca
2+
substituted sodium bismuth titanate
Chandrahas Bharti, A. Sen, and T. P. Sinha

1306

ABSTRACTS

Synchrotron X-ray scattering studies of nanostructure-formation at interfaces
Milan K. Sanyal

1308
Exploring the tunable coexistence of magnetic phases
P. Chaddah

1309
Development of scintillation materials for medical imaging and other applications
C. L. Melcher

1310
Strutural phase transitions in rare earth sesquioxides under pressure
N. V. Chandra Shekar, A. Arulraj, N. R. Sanjay Kumar, C. Ravi, M. Sekar, and P. Ch. Sahu

1311
Fundamentals of materials, techniques and instrumentation for OSL and FNTD dosimetry
M. S. Akselrod

1312
First-principles based calculation of phonon spectrain substitutionally disordered alloys
Subhradip Ghosh

1313
Ultrafast interfacial charge transfer dynamics in dye-sensitized and quantum dot solar cell
Hirendra N. Ghosh

1314

liv

Improving organic solar cell efficiency by increasing light absorption and charge carrier mobility
in the device active layer
S. Sundar Kumar Iyer

1315
Superconducting and normal state tunnelling in NbN-GdN-NbN junctions
Kartik Senapati

1316
Magnetism without magnetic atoms: The physics of the vacancy in graphene
Sashi Satpathy

1317
Post-processing of lattice dynamical data for large crystalline systems (disordered
semiconductors)
Andrei Postnikov

1319
Multiferroic oxides: Growth of single crystals and investigation of their magnetic, dielectric and
ferroelectric properties
Geetha Balakrishnan

1320
Novel, band-controlled metal oxide compositions for semiconductor-mediated photocatalytic
splitting of water to produce H
2

Narendra M. Gupta

1321
Phase behavior and unusual dynamics of stimuli-responsive microgel colloids
B. V. R. Tata

1322
Role of defect states on magnetic and electrical properties of ZnO nanostructures: An
experimental view
M. Aslam

1323
Semiconducting nanowire field effect transistor for nanoelectronics and nanomechanics
Mandar Deshmukh

1324
Optically induced ultrafast magnetization dynamics in two-dimensional ferromagnetic nanodot
lattices
Anjan Barman

1325
Proteins as "dopable" bio-electronic materials
David Cahen

1326
NMR study of valence fluctuating state in rare-earth based materials with multi-4f electrons
Takeshi Mito

1327
Conductance and thermopower in molecular nanojunctions
Arijit Sen

1328
Author Index 1329
Preface: Solid State Physics Symposium

We are happy to present the Proceedings of the Solid State Physics Symposium-2012 held at the Indian
Institute of Technology-Bombay, Mumbai during December 3 - 7, 2012. The American Institute of
Physics is publishing the proceedings online. This annual symposium is sponsored by the Board of
Research in Nuclear Sciences (BRNS), Department of Atomic Energy (DAE), Government of India and
this is 57
th
in the series. The DAE-SSP Symposium is a very popular and prestigious scientific event,
covering almost all aspects of solid state physics and brings together scientists and research students from
all over the country. This year the number of contributed papers we received was 1623. This included 50
papers in the PhD Thesis and 17 papers in the Young Achievers Award categories. A panel of experts
chosen from various institutes and universities across the country reviewed all the papers. After the
evaluation, 778 papers were accepted for presentation in the symposium. The number of registered
participants was 933 and contributed papers were presented in the poster sessions spread over four
daysand 29 papers were also presented in the oral sessions. Four researchers were selected for the Young
Achievers Award in this years symposium. Further, four awards were given in the PhD thesis category.

The symposium included contributions from leading scientists of seven countries besides the ones
from premier research institutes of India. Special thematic sessions devoted to Materials for energy,
Soft Condensed Matter, Phonons in Disordered Systems and Organic Photovoltaics accorded
remarkable topicality to this symposium that was further endorsed through 778 papers screened in from
the 1623 submissions.
Efficient storage of information and its reliable retrieval, health care and radiation detection, are the
prime concerns of our society and the symposium addressed them with due priority by scheduling lectures
on LSO:Ce and Al
2
O
3
:Mg,C systems on the opening day itself. These lectures had a distinct definitive
flavor as they were delivered by inventors themselves.
Studies on temperature dependence of PL spectra of InAs quantum dots embedded in GaAs hetero-
structures and its modeling, dependence of PL spectra of Ga
2
O
3
on the desorption of oxygen and the
potential of this phenomenon for detection of oxygen were some of interesting reports that appeared in
this symposium. Dosimetric application of Li
2
B
4
O
7
:Ag system, the influence of temperature profile of
furnace on scintillation yield of CsI:Tl system and successful application of first principle studies in
explaining the optical properties and scintillation mechanism that operates in tungstate based material
systems figured prominently in the deliberations of the symposium. Another interesting piece of work
included fungus assisted synthesis of metal nano-particles.
The symposium organization owes its success to the efforts of many individuals, members of the
National Advisory Committee, National Organizing Committee and the Local Organizing
Committee. We express our sincere gratitude to all of them. We thank all participants for their
contributions, as also the coordinators and reviewers of the papers for sparing their valuable time and
early responses. We put on record our thanks to BRNS, DAE for the financial support. We are grateful to
Dr. S. Kailas, Director, Physics Group, BARC for his continued support. We are sincerely thankful to Dr.
S. L. Chaplot, Head, Solid State Physics Division and Dr. S.K. Gupta, Head, Technical Physics Division,
BARC, for several valuable and timely suggestions during the entire organization of this symposium. Last
but not the least we thank Prof. C.V. Tomy, the Local Convener and his team members for the local
arrangements and hospitality extended to all the participants of the symposium.

A. K. Chauhan, Chitra Murli and S. C. Gadkari
(Guest Editors)
AIP Conf. Proc. 1512, 1-1 (2013); doi: 10.1063/1.4790890
2013 American Institute of Physics 978-0-7354-113-3/$30.00
1

National Advisory Committee

S. Banerjee DAE Mumbai
R. K. Sinha DAE/BARC Mumbai
M. Barma TIFR Mumbai
D. Khakhar IIT-B Mumbai
K. Bhattacharyya IACS Kolkata
R. C. Budhani NPL New Delhi
P. Chaddah UGC-DAE-CSR Indore
S. K. Joshi NPL New Delhi
S. Kailas BARC Mumbai
N. Kumar RRI Bangalore
E. V. Sampathkumaran TIFR Mumbai
A. K. Raychaudhuri SNBNCBS Kolkata
A. Roy IUAC New Delhi
P. D. Gupta RRCAT Indore
M. K. Sanyal SINP Kolkata
A. K. Sood IISc Bangalore
C. S. Sundar IGCAR Kalpakkam

3
National Organizing Committee

A. K. Arora IGCAR Kalpakkam
D. K. Aswal BARC Mumbai
S. Basu BARC Mumbai
K. Bhanumurthy BARC Mumbai
S. L. Chaplot (Chairman) BARC Mumbai
A. K. Chauhan (Secretary) BARC Mumbai
G. K. Dey BARC Mumbai
S. K. Dhar TIFR Mumbai
S. C. Gadkari (Convener) BARC Mumbai
Aswini Ghosh IACS Kolkata
A. GhoshRoy SINP Kolkata
A. K. Grover TIFR Mumbai
S. C. Gupta BARC Mumbai
S. K. Gupta BARC Mumbai
D. C. Kothari Mumbai Univ. Mumbai
G. P. Kothiyal BARC Mumbai
R. Lavanya BARC Mumbai
S. S. Major IIT-B Mumbai
Chitra Murli (Secretary) BARC Mumbai
R. Mittal BARC Mumbai
R. Mukhopadhyay BARC Mumbai
C. Muthamizchelvan SRM Univ. Kattankulathur
S. B. Roy RRCAT Indore
Sangeeta BRNS Mumbai
B. R. Sekhar IOP Bhubaneshwar
S. M. Sharma BARC Mumbai
V. Siruguri UGC-DAE-CSR Mumbai
K. G. Suresh IIT-B Mumbai
C. V. Tomy (Local Convener) IIT-B Mumbai
P. B. Vidyasagar Pune University Pune
S. M. Yusuf BARC Mumbai
4

TOPICS

a. Phase Transitions
b. Soft Condensed Matter including Biological Systems
c. Nano-materials
d. Experimental Techniques & Devices
e. Liquids, Glasses & Amorphous Systems
f. Surfaces, Interfaces & Thin Films
g. Electronic Structure & Phonons
h. Single Crystals
i. Transport Properties
j. Semiconductor Physics
k. Superconductivity Magnetism and Spintronics
l. Novel Materials

5
Review Coordinators

Dr. S. N. Achary Dr. Ranjan Mittal
Dr. V. K. Aswal Dr. P. Modak
Dr. Saibal Basu Dr. K. P. Muthe
Dr. Shovit Bhattacharya Dr. K. K. Pandey
Dr. A. Bharathi Dr. Rekha Rao
Dr. A. K. Debnath Dr. Mala N. Rao
Dr. Alka Garg Dr. A. K. Rajarajan
Dr. V. Ganesan Dr. Rajul Ranjan
Dr. M. Ghosh Dr. Debasis Sen
Dr. Mukul Gupta Dr. Shashwati Sen
Dr. P. A. Hassan Dr. Ajay Singh
Dr. Manmeet Kaur Dr. Meenakshi Sunder
Dr. D. Karmakar Dr. V. Sudarshan
Dr. P. K. Mishra Dr. J. C. Vyas
Dr. Subhankur Mitra

6
Connecting Jamming and Depinning Transitions
C. Reichhardt
1
, Z. Nussinov
2
, and C.J. Olson Reichhardt
1
1
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA,
reichhardt@lanl.gov

2
Department of Physics, Washington University, St. Louis, Missouri 63160, USA
Abstract. We examine a system of binary disks that is known to exhibit a jamming transition at a well defined density
termed point J. We add quenched disorder and measure the external force needed to depin the disks or send them into
motion as a function of disk density. We find a rich variety of depinning behaviors. For small amounts of disorder, only
the jammed or stiff phases are pinned. For strong disorder, disks in unjammed samples with densities well below
jamming are more strongly pinned than disks in samples at densities close to the jamming transition. We also discuss
connections to the peak effect for depinning in vortex systems.
Keywords: jamming, pinning, peak effect, granular matter
PACS:74.25.Wx, 74.25.Uv
INTRODUCTION
The jamming that occurs in loose assemblies of
repulsive particles, such as disordered packings of
disks or grains, has been extensively studied in the
context of increasing density [1-5]. At low densities,
few of the particles are touching each other, and the
system acts like a fluid with no shear modulus. At
high densities, the system gains a shear modulus and
acts like a solid in a state that is termed jammed.
Unlike solidification, jamming can occur without the
development of long range order or crystallization. In
two dimensions, one of the best studied jammed
systems is a bidisperse assembly of disks with a short
range repulsive interaction and radii ra and rb [2,3,5].
At a radius ratio of ra/rb=1.4, the system jams when the
area covered by the disks is Ij=0.844. Here we study
how such a system responds to an external drive when
quenched disorder or pinning sites are added to the
sample. The particular question we address is how the
depinning transition changes as we cross Ij as a
function of the density of pinning sites. It may be
thought that a stiff system might be easier to pin since
in the case of an elastic solid, it is only necessary to
hold down a portion of the sample and due to the
strong interactions the rest of the sample will remain
immobilized. On the other hand, in a liquid-like
system, only a small portion of the system may be
pinned by quenched disorder while the remaining
particles flow past the pinning sites. Studies of
depinning of vortices in type-II superconductors,
which can be viewed as discrete particles with
repulsive interactions moving through quenched
disorder, have found that the opposite can sometimes
be true [6,7,8]. This is more understandable in the
limit where there are many pinning sites. An elastic
solid cannot easily adjust to such a substrate, so not all
the particles will sit at pinning sites. Conversely, in a
liquid-like or unjammed system, the particles can
easily adjust their positions to take advantage of the
substrate minima, resulting in strong pinning. Here we
demonstrate that granular disk systems interacting with
disorder can exhibit both types of depinning behavior.
SIMULATION
We consider a binary disk system in two
dimensions with periodic boundary conditions in the x
and y directions. The disks are modeled as
harmonically repulsive objects with a repulsion that
drops to zero at a radius r. We use a bidisperse
assembly of disks with radius ratio ra/rb=1.4 that has
previously been shown to exhibit a transition to an
elastic solid or jammed phase at an area coverage of
Ij=0.844.
The dynamics of disk i are obtained by integrating
the following overdamped
equation:
dR
i
dt
=F
i
in
+F
i
vp
+F
d
.

Here K is the damping constant which is set equal to
unity. The disk-disk interaction force is Fi
in
. The
AIP Conf. Proc. 1512, 7-10 (2013); doi: 10.1063/1.4790891
7
pinning force Fi
vp
is modeled as originating from
randomly located short range attractive parabolic wells
that each have a radius smaller than the radius of the
smaller disks. The external driving force Fd is
modeled as a uniform force applied to all the disks that
starts at zero and is slowly increased in small
increments. We measure the resulting total velocity of
all disks in the system and construct a velocity-force
curve, where a pinned phase is defined as a regime
with a steady state velocity value of V=0. We define
the pinning filling fraction as the number Np of pinning
sites divided by the number of disks Nj at the pin-free
jamming density. The pinning sites all have a
maximum force of Fp, so that in the single disk limit
the system is in motion for Fd > Fp.
RESULTS
In Fig. 1 we show the velocity-force curves for
three different cases. In a system with a low pinning
density, Np/Nj=0.093, at a disk density of I/Ij=0.95
below the pin-free jamming density, Fig. 1(a) shows
that there is a steady state finite velocity response even
at very low Fd, indicating that the system is not pinned.
In this case the system acts like a liquid with zero
shear modulus. The few pinning sites can capture
some of the disks, but there is ample room for the
other disks to move freely past the pinned disks. The
motion of the disks in this case is plastic, with some
disks moving while other disks remain pinned. This
leads to a bimodal velocity distribution similar to that
observed for superconducting vortices in the plastic
flow regime [6]. The velocity-force curve is linear at
low drives since the number of disks that are not
moving is equal to the number of pinning sites. At
large drives, the curve becomes nonlinear and goes as
V F
d
with
1. 5.
This occurs in the regime
where some of the particles depin from the pinning
sites for a certain amount of time before being pinned
again. As the drive increases, the amount of time they
spend unpinned becomes longer. This nonlinear
behavior in the plastic flow regime has also been
observed in plastic depinning [9,10,11,12]. The two-
step depinning process consisting of a linear regime at
low drives followed by a nonlinear regime at high
drives has also been observed in simulations of
systems with large voids, where the initial flow occurs
in a few well-defined channels that contain a fixed
number of moving particles, while at higher drives
additional particles become depinned [10]. For this
same pinning density, when I is increased the disks
can flow for arbitrarily low Fd.
In Fig. 1(b) we illustrate the velocity-force curves
for the same pinning density but with I/Ij=0.99, just
below the jamming density. In this case, there is a
well-defined depinning threshold at Fd=0.039.
Additionally, the velocity-force curve has a completely
different shape than that of the lower filling shown in
Fig. 1(a). Above the sharp jump, the velocity-force
curve can be fit by
V F
d
with
=0. 5.
A
similar behavior has been observed in experiments and
simulations of systems that exhibit elastic depinning
[9]. In elastic depinning, all of the particles move as a
solid unit without undergoing plastic deformations. In
the system illustrated in Fig. 1(b), the flow is also
elastic and the disks do not exchange any neighbors
while they move. Since the jammed phase acts like an
elastic solid, it is reasonable to expect the depinning in
this regime to be elastic. The reason that the
depinning threshold is finite is that since the system
now has a finite shear modulus, a few disks can be
directly pinned by the pinning sites, and in the solid
phase these pinned disks can hold the entire system in
place. In this work we consider disks with a large
spring constant for their interaction force. For softer
systems it would be possible for the disks to compress,
leading to a plastic depinning process; however, there
would still be a finite depinning threshold, whereas at
lower disk density there is no finite depinning
threshold.

FIGURE 1. The velocity V of all disks vs external drive
Fd. (a) A system with a small density of pinning sites
Np/Nj=0.093 at a disk density of IIj=0.95, below jamming.
Here the depinning threshold is zero. (b) A system with the
same pinning density but a high disk density of IIj=0.99,
where there is a finite depinning threshold separating the
pinned and flowing phases. (c) A system with I/Ij=0.761
and a larger pinning density of Np/Nj=0.4. Here, even though
the system is well below the jamming density, there is still a
finite depinning threshold.

In Fig. 1(c) we show velocity-force curves for a
system well below jamming with IIj=0.761 but with a
higher pinning density of Np/Nj=0.4. In this case there
are still more disks than pinning sites so not all of the
disks can be directly pinned; however, we still observe
a finite depinning threshold and nonlinear features in
the velocity-force curve. Here the depinning is plastic
and above depinning only a portion of the disks are
moving while other disks remain stationary.
8

FIGURE 2. The depinning threshold Fc vs I/Ij. (a) A
system with a small density of pinning sites Np/Nj=0.007.
Here there is only a finite depinning threshold for IIj>1.0,
where the depinning is elastic. (b) A system with a high
pinning density of Np/Nj=0.828. Here the depinning
threshold is highest for IIj<1.0.

In general we can define two regimes. The first
appears in clean systems containing a small number of
pinning sites, where a finite depinning threshold only
occurs when the disks are acting like an elastic solid at
densities that are just below the jamming transition or
higher. In Fig. 2(a) we plot the value of the depinning
threshold Fc versus I/Ij for a system with a small
fraction of pinning sites Np/Nj=0.007. BelowIIj=1.0,
Fc=0, while Fc peaks at I/Ij=1.0 and then slowly drops
with increasing Ifor IIj>1.0. Figure 2(b) shows Fc
versus IIj for samples with a high density of pinning
sites Np/Nj=0.828. In this case, Fc is highest for
I/Ij<1.0, below jamming, and there is a large drop in
Fc just below the jamming transition. The depinning is
elastic for I/Ij>1 just as it is at Np/Nj=0.007.
The behavior we find for the larger pinning
densities is similar to that found for the peak effect in
vortex systems [6,7,8]. In the case of vortices, elastic
depinning produces a lower depinning threshold, while
in the soft or plastic depinning regime, the depinning
threshold is higher. In the superconducting case, at
higher magnetic fields when the depinning current
decreases, the vortex lattice is softening with
increasing magnetic field, which is the opposite of the
behavior of the disk system where the shear modulus
increases with increasing density. In our system,
decreasing the disk density would correspond to
increasing the vortex density. Our results suggest that
in the vortex system there must be a high density of
pinning sites. The strength of the pinning can be small
but there must be a large number of pinning sites in
order for a peak effect to occur. We note that for some
superconducting samples with strong pinning, no peak
effect is observed. This is because the pinning is so
strong that it prevents elastic depinning from
occurring. There are still significant differences
between the two systems, such as the fact that in the
disk system the elastic phase can be disordered or
amorphous, while in the vortex system the elastic
phase is associated with the formation of a vortex
crystalline state.

FIGURE 3. The particle positions in the pinned state.
(a) At I/Ij=0.76 and Np/Nj=0.415 there are large voids in the
system. (b) At IIj=1.04 and the same pinning density, the
disks are uniformly distributed and the system depins
elastically.

For the disk system, although the structure is
amorphous both above and below jamming, the pinned
states for strong pinning contain large void regions,
whereas in the jammed state the disk density is
uniform. In Fig. 3(a) we illustrate the case I/Ij=0.76
at Np/Nj=0.415 where large vacant regions appear
when the disk density is well below jamming. Figure
3(b) shows that at I/Ij=1.04 at the same pinning
density, the system forms a uniform state without
voids.
CONCLUSION
We examine a system of bidisperse disks that is
known to exhibit a jamming transition at a well
defined density. Above the jamming density, the disk
assembly has a finite shear modulus that is absent
below the jamming density. We specifically consider
the effect of adding quenched disorder or pinning to
the system, and measure the depinning threshold under
an applied drive. For a small density of pinning sites,
a finite depinning threshold appears only close to or
above the jamming density, when the disks behave
elastically. The depinning in this case is elastic, with
the disks maintaining the same neighbors over time.
For densities below jamming at small pinning density,
the depinning threshold is zero. For systems with a
high density of pinning sites, we find that the
depinning threshold is highest at disk densities below
jamming when the depinning is plastic, and that the
depinning threshold drops sharply at the onset of
jamming when the system behaves elastically. Our
results show that in some cases, a system without a
finite shear modulus is better pinned when the pinning
density is high, while for low pinning densities, a
system that is jammed or elastic is better pinned. Our
results will be of interest to the fields of depinning in
9
vortex matter, Wigner crystals, and other types of
driven collectively interacting particles in the presence
of quenched disorder.

ACKNOWLEDGMENTS
This work was carried out under the auspices of the
NNSA of the U.S. DoE at LANL under Contract No.
DE-AC52-06NA25396.
REFERENCES
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12. C. Reichhardt, C.J. Olson Reichhardt, I. Martin, and A.R.
Bishop, Phys. Rev. Lett. 90, 026401 (2003).

10
Vibrational Properties of Zincblende Structured Ternary
Alloys
Mala N. Rao
Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai 400085
Email: mala@barc.gov.in

Abstract. The peculiar characteristics of vibrational spectra of zinc blende semiconductor alloys arise due to either
difference in masses or contrast in bond lengths. For example, previous Raman and infrared experiments have helped in
identifying two mode vibrational behaviors in mixed systems of Zn1-xMgxSe and Zn1-xMgxTe in contrast to the one-
mode behavior in Zn1-xMgxS. Our lattice dynamics computations, and inelastic neutron scattering experiments have
elucidated that in addition to the mass of the anion and bond length anomalies, energy separation between the two sets of
optical modes, and the magnitudes of the scattering cross section play an important role in the observance of one mode
behavior in the S system, two mode behavior for the whole of the composition range in the Se and Te systems, and an
additional Be-Te or Be-Se or Zn-Se-like vibrational doublet in case of Zn1-xBexTe, and Zn1-xBexSe. Our calculations
incorporate the treatment of disorder through a supercell approach. The calculated lattice constants for different
concentrations, the bimodal bond length distribution, as well as the phonon frequencies at the Brillouin zone centre are
in good agreement with the available experimental data.
Keywords: lattice dynamics, semiconductors, phonons, Raman spectra
PACS: 63.20.-e, 63.20.D-, 63.20.dd, 78.30.Fs
INTRODUCTION
The II-VI semiconductors ZnSe, ZnS and ZnTe
constitute a family crystallizing in the cubic
zincblende structure at ambient pressure, and are of
technological interest as light-emitting diodes and laser
diodes [1]. The study of vibrational spectra of any
crystalline material typically constitutes the
determination of the characteristic properties of its
normal modes (phonons), experimentally measurable
through their interaction with radiation, for example,
Raman scattering and inelastic neutron scattering
(INS). The frequencies of the optical modes
(longitudinal optic (LO) and transverse optic (TO)) at
the Brillouin zone centre (BZC) are accessible by
Raman scattering experiments, whereas the complete
phonon dispersion relation or the phonon density of
states may be determined by INS experiments. The
vibrational properties of these parent compounds have
been well studied, but the high pressure phase
transitions still have some open questions [2, 3].
The ternary compounds Zn1-xMgxSe, Zn1-xMgxTe,
Zn1-xMgxS have gained importance for technological
applications due the possibility of the tuning of band-
gap energy, whereas Zn1-xBexSe and Zn1-xBexTe
provide the additional possibility that the highly ionic
soft parent lattices may be strengthened so as to reduce
defect propagation, and hence increase the lifetime of
the devices. However, the vibrational properties of
these compounds are intriguing because of the lack of
understanding of the variety in behavior of the phonon
modes that can arise due to change in composition.
Through Raman and infrared scattering methods,
typically two types of phonon mode behavior are
observed in compounds of the type A1-xBxC. In the
first type, two optic phonons are observed at the BZC,
with the frequencies varying linearly with
concentration from the frequency characteristic of one
end member to that of the other end member. This one
mode behavior is fully understood under the Virtual
Crystal Approximation (VCA). In the second type, two
phonon frequencies are observed for each of the
allowed optic modes of the pure crystal at frequencies
close to that of the end members-that is, two AC-like
and two BC-like modes. This behavior is explained by
the empirical modified random element
isodisplacement (MREI) model [4], as a phenomenon
resulting from the contrast in masses of the elements
forming the compounds. For example, experiments [5]
have identified two-mode behavior in Zn1-xMxSe and
Zn1-xMgxTe, and the MREI model predicts one-mode
behavior in Zn1-xMgxS.
AIP Conf. Proc. 1512, 11-14 (2013); doi: 10.1063/1.4790892
11
But the recent studies [6] on Be alloys threw up
some interesting results, in that the optic modes
showed additional modes (one Be-C LO-TO doublet),
which did not follow the MREI classification (two Be-
C and two Zn-C modes). The results presented in this
work are an attempt to understand the peculiarities of
these modes.
METHODOLOGY
A combination of INS experiments and lattice
dynamics computations was employed to gain a
microscopic understanding of the vibrational
properties of the mixed crystals. Both phonon
dispersion curves as well as phonon density of states
may be determined using INS, if single crystalline and
polycrystalline samples are available. For the lattice
dynamical calculations, the software DISPR [7] was
used, which employs a parametrized interatomic
potential model with terms representing Coulomb,
short range and van der Waals interactions. For these
calculations, the treatment of disorder was
incorporated through a supercell approach.
RESULTS AND DISCUSSION
The lattice dynamical computations on the parent
compounds (ZnSe, ZnS, ZnTe) provided a good
description [8] of the Raman frequencies, both at
ambient pressure as well as at high pressures. The
phonon dispersion relation, the phonon density of
states as well as the equation of state (zincblende-to-
rocksalt at pressures around 10-15 GPa) was
reproduced fairly well. The calculations were also able
to give an insight into the negative thermal expansion
and non-Debye specific heat (Figure 1) in these
compounds.
0 100 200 300
0
10
20
30
40
50
100 200 300
0
3
6
20 40
0.0000
0.0002
0.0004
C
p /
T
3
(
J
/
m
o
lK
4 )
T(K)
C
p
(
J
/
K
/
m
o
l
e
)
Calculated
Experimental
ZnSe
T (K)
D
(
1
0
6

K
1
)
T(K)
Calculated
Experimental
ZnSe

FIGURE 1. Negative thermal expansion and non-Debye
specific heat in ZnSe[8].

Computation of the phonon frequencies as a
function of pressure elucidated that the SC16 phase
had instabilities [8] (Figure 2) which would impede its
0 2 4 6
-70i
-35i
0
35
F
r
e
q
u
e
n
c
y

(
c
m
-
1
)
P (GPa)
ZnSe (SC16 phase)
q=(0.5 0.5 0.5)
q=(0 0 0.5)

FIGURE 2. Phonon instability in SC16 phase of ZnSe[8].

existence as a stable phase between the two known
phases, as predicted by ab initio enthalpy calculations
[3], but not observed experimentally.
In the ternary alloy Zn1-xBexSe (x=0.33), INS
experiments carried out on single crystalline samples
helped to map out the phonon dispersion relation along
the three symmetry directions, as well as confirm that
(i) collective excitations were defined throughout the
whole Brillouin zone, and (ii) an additional LO-TO
doublet persists right up to the Brillouin zone
boundary. This is confirmed by the presence of double
peaks in the INS spectrum (Figure 3), and is consistent
with results from Raman scattering as well as the
interpretation [6, 9] as being due to
50 55 60 65 70 75 80
80
120
160
200
Q=(4,2.2,2.2)
q=0.2[011]
c
o
u
n
t
s
/

5

m
i
n
Energy (meV)

FIGURE 3. Typical INS spectrum of single crystalline
Zn0.67Be0.33Se measured at the phonon wavevector q and the
reciprocal lattice point Q.

differences in the local neighbourhood of the Be-Se
bonds. The reciprocal lattice points for the
measurement of the LO and TO phonon modes were
chosen by an examination of the computed neutron
scattering cross sections. Further, INS experiments to
determine the phonon density of states (PDOS) in this
mixed crystal, using polycrystalline samples,
confirmed the validity of the potential model (Figure
4) through the well reproduced spectral features
obtained by the computations.
12

0 20 40 60 80 100
P
D
O
S

(
a
r
b
.

u
n
i
t
s
)
Energy (meV)
experimental
calculated

FIGURE 4. INS spectrum of polycrystalline Zn0.67Be0.33Se
along with the computed neutron weighted phonon density
of states.

The main results from the lattice dynamical
calculations were the following:
Bimodal bond length distribution
In all the compounds studied (Zn1-xMgxSe, Zn1-xMgxS,
Zn1-xMgxTe, Zn1-xBexTe, Zn1-xBexSe), a bimodal bond
length distribution could be identified with variation in
composition i.e two distinct bond lengths are observed,
each corresponding to the two different cation-anion
distances. Again, for any particular composition, the
distribution of Mg-anion, as well as Zn-anion
(anion=S, Se, Te) bond lengths shows a one-peak
structure [10] whereas Zn-Te and Be- Te bond lengths
in ZnBeTe [10] and ZnBeSe [11] show more than one
peak.
Phonon frequencies at Brillouin zone
centre
The computation of the one phonon inelastic scattering
cross section [10] enabled us to identify the phonon
frequencies at BZC. The calculated phonon
frequencies show good agreement with data from
Raman and infrared scattering experiments.

Further, as Figure 5 shows, one mode behavior in Zn1-
xMgxS and two mode behavior in Zn1-xMgxTe is very
clearly demarcated through the cross sections. In
addition, for Zn1-xMgxS, the presence [10] of non-zero
cross sections (though low) for modes in the gap
between the acoustic and optic regions suggests a
multi-mode behavior, in contrast to Chang and Mitras
criterion [4].

Comparison of the phonon frequencies, the range of
the spectrum, as well as the cross section of
30 40 50
0
20
40
60
20 24 28 32 36
0
20
40
60
Energy (meV)
C
r
o
s
s
-
s
e
c
t
i
o
n
LO (MgTe-like)
TO
(MgTe-like)
LO
(ZnTe-like)
TO
(ZnTe-like)
C
r
o
s
s
-
s
e
c
t
i
o
n
Energy (meV)
Zn
1-x
Mg
x
Te; x=0.4
Zn
1-x
Mg
x
S; x=0.4
LO
TO

FIGURE 5. Computed one phonon inelastic scattering cross
section for Zn1-xMgxTe and Zn1-xMgxS (x=0.4)[10].

Zn1-xMgxTe (which has a two-mode behavior [5]) and
Zn1-xBexTe, (which has a multi-mode behavior [6])
showed that energy separation between the modes too,
is an important factor which helps to understand the
pattern of behavior in these mixed crystals.
SUMMARY
In summary, inelastic neutron scattering measurements
confirmed the presence of an additional Be-Se
vibrational doublet in Zn1-xBexSe, in confirmation with
results from Raman scattering experiments, and its
interpretation as being due to changes in the
environment local to the Be-Se bond, whereas lattice
dynamical computations suggested [10] that in
addition to reduced mass of the two sub lattices
(Chang and Mitras criterion[4]), bond length
anomalies, energy separation between the two sets of
optical modes and magnitudes of the scattering cross
section are the quantities which decide the type of
vibrational behavior that a mixed crystal may exhibit.
ACKNOWLEDGMENTS
The author acknowledges the contributions of Tista
Basak, M.K. Gupta and S.L. Chaplot (BARC), O.
Pages and A. Postnikov (University de Lorraine,
France), S.K. Deb (RRCAT), D. Lamago (Laboratoire
Leon Brillouin, France), M. dAstuto (IMPMC,
Universite Paris, France) and A. Ivanov (Institut Laue
Langevin, France). Part of the work reported here was
funded by the Indo-French Center for the Promotion of
Advanced Research (IFCPAR) project No. 3204-1.
13
REFERENCES
1. J. Gaines et al., Appl. Phys. Lett. 62 (1993) 2462.
2. J. Camacho et al., J. Phys. Cond. Matt. 14 (2002) 739.
3. A. Breidi et al. Phys Rev B 81 (2010) 205213.
4. Chang et al., Adv. Phys. 20 (1971) 359.
5. Vogelgesang et al., J. Raman Spec. 27 (1996) 239.
6. O. Pages et al., Phys. Rev. B 65 (2001) 035213.
7. S.L. Chaplot et al., Eur. J. Mineral. 14 (2002) 291.
8. T. Basak et al., J. Phys. Cond. Matt. 24 (2012) 115401.
9. G.K. Pradhan et al., Jpn. J. Appl. Phys. 50 (2011) 05E02.
10. T. Basak et al., Physica B 407 (2012) 4478.
11. A. Postnikov et al., Phys. Rev. B 71 (2005) 115206.

14
Interesting Spectral Evolution In Fe-Based Superconductors
Kalobaran Maiti,
*
Department of Condensed Matter Physics and Materials' Science, Tata Institute of Fundamental Research, Homi
Bhabha Road, Colaba, Mumbai 400 005, India
Ganesh Adhikary, Nishaina Sahadev, Deep Narayan Biswas, R.
Bindu, N. Kumar, C. S. Yadav, A. Thamizhavel, S. K. Dhar and P. L. Paulose
Abstract. Fe-based superconductors are studied extensively during past decade to understand the interplay of
superconductivity and magnetism. We studied the electronic structure of some of these fascinating systems exhibiting
antiferromagnetic ordering and superconductivity, employing high resolution photoemission spectroscopy. We observed
signature of finite hybridization of the electronic states corresponding to the local moment and the conduction electrons.
The electronic states near Fermi level exhibit significant pnictogen/chalcogen p character. Signature of Kondo like
features are observed near M-point in correlated Fe-compound.
Keywords: Superconductor, iron pnictide, iron chalcogenide, photoemission
PACS: 74.20.Mn, 71.20.-b, 74.70.-b, 75.30.Fv, 79.60.-i
INTRODUCTION
Most of the high temperature superconductors are
originated from magnetic parent compounds although
magnetism and superconductivity are mutually
exclusive phenomena. E.g., superconductivity in
cuprates appear from antiferromagnetic ceramic
compounds, superconductivity in Fe-based compounds
appear from the parent compounds possessing spin
density wave ground states. There are differences
between the cuprates and Fe-based compounds. The
parent compounds of the cuprate superconductor are
antiferromagnetic Mott insulators [1] that becomes
metallic and the antiferromagnetism disappears with
charge carrier doping. Superconductivity emerges on
further doping with a maximum transition temperature,
T
c
at about 15% hole-doping. The normal phase in the
underdoped regime exhibit pseudogap that vanishes at
a characteristic temperature much higher than T
c
The parent compounds in the Fe-based systems are
metallic and exhibit spin density wave ground state
[3]. The magnetic transition temperature, T
[2].
The normal phase in the optimally doped and highly
overdoped regimes exhibit marginal Fermi liquid and
Fermi liquid behavior, respectively.
N
gradually
decreases with doping/application of pressure.
Eventually superconductivity emerges and a finite
phase space is observed to have coexistence of
antiferromagnetism and superconductivity. These
compounds form in varieties of crystal structures -
RFeAsO (R = rare earths) forms in ZrCuSiAs
structure, AFe
2
As
2
(A = Ba, Sr, Ca and Eu) in
ThCr
2
Si
2
structure, MFeAs (M = Li, Na) crystallizes
in Cu
2
In order to address this issue, we studied some of
the Fe-based compounds employing high resolution
photoemission spectroscopy - here, we present a brief
review of our studies on EuFe
Sb structure and FeSe/Te in o-PbO type
structure. Depending on the composition and structure,
they have been classified as `1111', `122', `111', `11'
families etc. [4] All these materials contain `FeAs'
layers sandwiched by spacer materials. `FeAs' layers
play the key role in their electronic properties. The
pnictogens (As, P etc.) lie above and below the Fe
plane (ab-plane). Thus, the hybridization of the Fe 3d
states with the pnictogen p-states involves the z-axis,
and pnictogen height (the height of the pnictogen layer
from the Fe-layers) is an important parameter to derive
the non-locality of the conduction electrons. The
system earn more local character and become more
correlated for larger pnictogen height. Recent studies
revealed that the exchange interaction strength, J plays
dominant role in their physical properties and hence,
these materials are often called as `Hund's metal'.
While the magnetism in Fe-based systems is expected,
the occurrence of superconductivity is indeed a puzzle.
2
As
2
and FeTe
0.6
Se
0.4
PREVIOUS WORKS
.
EuFe
2
As
2
forms in the tetragonal structure with
space group I4/mmm and the FeAs-layers are separated
by Eu-layers. It shows spin density wave transition at
AIP Conf. Proc. 1512, 15-18 (2013); doi: 10.1063/1.4790893
15
190 K due to Fe-moments and antiferromagnetic
transition at 20 K due to Eu-moments. Interestingly,
this compound exhibits superconducting phase via
chemical substitution at any of the sites [5-6]. Even the
parent compound exhibits superconductivity on
application of pressure [7]. The antiferromagnetism
due to Eu-layers survives within the superconducting
phase. Previous ARPES-data [8] on EuFe
2
As
2
FeTe
suggested that the FeAs-layers and Eu-layers are
decoupled indicating no influence of local moments on
its superconductivity.
0.6
Se
0.4
possesses large pnictogen height [9],
has no intermediate layer between the `FeSe/Te'
layers, and forms in anti-PbO-type crystal structure
(space group P4/nmm). The end members, FeTe shows
spin density wave (SDW)-type antiferromagnetic
transition at 65 K and FeSe is a superconductor below
8 K. Substitution of Te in Se-sites increases T
c
with a
maximum T
c
EXPERIMENTAL DETAILS
of 15 K for about 60% of Te
concentration [10]. Photoemission studies exhibit
narrowing of the Fe bandwidth and large mass
enhancement due to strong electron correlation - the
spectral behavior predicted to be in the Bardeen-
Cooper-Schrieffer (BCS)-Bose-Einstein condensate
(BEC) crossover regime [11].
Single crystals of EuFe
2
As
2
were grown using Sn-
flux as described elsewhere [6]. The sample quality
was verified by detailed sample characterization
methods such as x-ray diffraction (XRD) pattern and
Laue pattern for crystallinity check, energy dispersive
analysis of x-rays (EDAX) for composition analysis
and finally, x-ray photoemission spectroscopy (XPS).
The XRD and Laue patterns were sharp and possess no
spurious signal that established good crystallinity of
the sample. EDAX and XPS results showed the sample
to be stoichiometric and have no impurity that ensured
high quality. The highest T
c
compound, FeTe
0.6
Se
0.4
was prepared in the single crystalline form by the
chemical reaction of the elements (Fe of 99.999%
purity, Te of 99.99% purity and Se of 99.98% purity)
in the stochiometric proportion, inside a sealed quartz
tube under vacuum [10]. The charge was heated to 950
o
C at the rate of 50
o
C / hour, kept for 12 hours, cooled
down to 400
o
C at the rate of 6
o
The photoemission measurements were carried out
using monochromatic photon sources and Gammadata
Scienta, R4000 WAL electron analyzer at a base
pressure better than 3x10
C/hour and then the
furnace was switched off to cool down to the room
temperature. The crystals were highly shiny and grown
along the ab plane, and were easy to cleave along this
plane. The transport and magnetic measurements
exhibit superconducting transition at 15 K.
-11
torr. The temperature
variation down to 10 K on the sample was achieved
using an open cycle helium cryostat, LT-3M from
Advanced Research Systems, USA. The energy
resolution was fixed to 2 meV for angle integrated
photoemission (AIPES) and 10 meV for angle-
resolved photoemission spectroscopy (ARPES) with
angle resolution set to 0.3
o
. The sample was cleaved in
a vacuum better than 3x10
-11
torr at each temperature
just before the measurements. Since the intensity of
the He II photon source was relatively weak, several
cleaving was required to achieve reasonable signal to
noise ratio at each temperature.
RESULTS AND DISCUSSIONS
In Fig. 1, we show the valence band spectra [12] of
EuFe
2
As
2

collected at 10 K using Al Ko, He II and He
I photon energies. All the spectra exhibit two distinct
features - one around 1.5 eV binding energy and the
other near Fermi level. The relative intensity of the
feature changes significantly with the change in
probing photon energy. It is well known that the
photoemission cross section changes with the change
FIGURE 1 (a) Valence band spectra of EuFe
2
As
2
at Al
Ko, He II and He I photon energies collected at 10 K. (b)
Calculated Fe 3d and As 4p density of states using full
potential linearized augmented plane wave method
(Wien2k software).
16
in photon energy [13] - the photoemission cross
section of Fe 3d and As 4p states is comparable in He I
(4.8 and 3.85) and Al Ko (0.0022 and 0.0017) photon
energies. However, Fe 3d becomes significantly
enhanced at He II photon energy compared to As 4p
states (8.75 and 0.29 respectively). On the other hand
the atomic cross section of Eu 4f states is 0.75, 3 and
0.017 at He I, He II and Al Ko energies respectively.
From the intensities of the peaks at different photon
energies, it is clear that the feature at 1.5 eV binding
energy appear due to Eu 4f states. Similar intensity of
the feature in He I and He II spectra despite significant
change in photoemission cross section indicates large
covalency between Fe 3d and As 4p states. In order to
verify this, we have calculated the density of states
using full potential linearized augmented plane wave
method (FLAPW) within the local density
approximations (LDA) using Wien2k software [14].
The partial density of states (PDOS) corresponding to
As 4p and Fe 3d states are shown in Fig. 1(b). Clearly,
the electronic states close to the Fermi level primarily
dominated by the Fe 3d states as predicted in earlier
studies with As 4p states appearing around 3 eV
binding energies. Thus the signature of large As 4p
contribution in the experimental spectra is in conflict
with the calculated results and indicate important role
of electron correlation, which is often not treated
adequately in such calculations.
Decrease in temperature leads to a significant
modification of the spectral density of states near the
Fermi level. The spectral density of states can be
obtained by symmetrization of the experimental
spectra. Thus obtained spectra are shown in Fig. 2.
Change in temperature across the SDW transition
leads to a significant change in intensity at the Fermi
level in both the cases. Interestingly, a significant dip
is observed at 10 K, which is below the
antiferromagnetic transition temperature due to Eu
moments. This suggests that the electronic states close
to the Fermi level responsible for the electronic
properties of this system is significantly influenced by
the local moments in the Eu layer indicating signature
of their active role in the superconductivity of this
material.
We now turn to the FeTe
0.6
Se
0.4
, which is expected
to be a correlated compound among the Fe-based
superconductors. Since, this compound has a tendency
to have excess Fe/impurities, we show the Al Ko
spectrum in wide energy range in Fig. 3(a). No
signature of impurity was found. The absence of
multiple Fe signals in Fe core level spectra indicates
similarities of all the Fe-entities - no interstitial Fe.
The valence band exhibit four distinct features marked
as A, B, C and D appearing around 0, 2, 4 and 6 eV
binding energies. In order to understand the origin of
the experimental features, we also show the calculated
density of states of the parent compounds FeTe and
FIGURE 2 Temperature evolution of the spectral
density of states at the Fermi level obtained by
symmetrization of the (a) He II and (b) He I spectra.

FIGURE 3: (a) Wide scan spectra of FeSe
0.6
Te
0.4
at 10 K
obtained using Al Ka photon energy. (b) Valence band
spectra of FeSe
0.6
Te
0.4
at 300 K and 10 K exhibiting
interesting spectral evolution. The calculated density of
states of the parent compounds FeSe and FeTe are also
shown.
17
FeSe. Comparison of the features suggest dominant
contribution of Fe 3d states close to the Fermi level.
The chalcogen states appear at higher binding
energies. Finite intensity of the chalcogen p states in
the vicinity of the Fermi level suggest covalency
between Fe 3d and chalcogen p states. Interestingly, a
decrease in temperature leads to a significant
enhancement of the intensity of the feature A
appearing near the Fermi level.
In order to investigate this further, we have
collected the data with high energy and angle
resolution at 300 K and 10 K using He I photon
energy. The spectra collected at the M-point is shown
in Fig. 4. The raw data exhibit the crossing of the
spectra below the Fermi level indicating a dip at the
Fermi level. The spectral density of states are
estimated by the division of the resolution broadened
Fermi function. We observe signature of a sharp
feature above the Fermi level which does not exist at
300 K. The temperature dependence and its
appearance just above the Fermi level indicate a
Kondo-type excitation present in this system. This is
probably the reason of resistivity upturn observed in
this system prior to the onset of superconductivity.
CONCLUSIONS
We have studied the electronic structure of EuFe
2
As
2
and FeTe
0.6
Se
0.4
using high resolution photoemission
spectroscopy. We observed significant role of
covalency in these systems. The pnictogen/chalcogen
p states appear to play major role in determining the
electronic properties of these system. Signature of
Kondo type excitation is observed in the electronic
structure of the correlated FeTe
0.6
Se
0.4
compound.
ACKNOWLEDGMENTS
The authors, K.M. and N.S. acknowledge financial
support from the Department of Science and
Technology, Government of India under the
`Swarnajayanti Fellowship programme'.
REFERENCES
*
Corresponding author: kbmaiti@tifr.res.in
1. A. Damascelli, Z. Hussain, and Z.-X. Shen, Rev. Mod.
Phys. 75, 473 (2003).
2. T. Timusk and B. Statt, Rep. Prog. Phys. 62, 61 (1999).
3. G. R. Stewart, Rev. Mod. Phys. 83, 1589 (2011).
4. K. Ishida, Y. Nakai, H. Hosono, J. Phys. Soc. Jpn. 78,
062001 (2009).
5. H.S. Jeevan et al. Phys. Rev. B 78, 092406 (2008); ibid.
Phys. Rev. B 83, 054511 (2011).
6. N. Kumar et al., Phys. Rev. B 80, 144524 (2009).
7. N. Kurita et al. Phys. Rev. B 83, 214513 (2011).
8. S. de Jong et al., Europhys. Letts. 89, 27007 (2010).
9. K. Kuroki et al. Phys. Rev. B 79, 224511 (2009).
10.C. S. Yadav et al, Europhys. Lett. 90 27011 (2010).
11.Y. Lubashevsky et al, Nature Phys. (London) 8, 309
(2012).
12. G. Adhikary et al. AIP Conf. Proc. 1347, 169-172
(2011).
13.K. Maiti and D.D. Sarma, Phys. Rev. B, 58, 9746
(1998).
14.P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka,
and J. Luitz, WIEN2k, An Augmented Plane Wave +
Local Orbitals Program for Calculating Crystal
Properties (Karlheinz Schwarz, Techn. Universitt
Wien, Austria), 2001. ISBN 3-9501031-1-2.

FIGURE 4: High angle and energy resolved valence band
spectra at M-point of FeSe
0.6
Te
0.4
using He I photon energy.
The raw data are shown in (a) and the spectral density of
states obtained by division of resolution broadened Fermi
function is shown in (b).
18
The Vortex Explosion Transition
M. N. Kunchur
1
, M. Liang
1
, and A. Gurevich
2

1
Department of Physics and Astronomy, University of South Carolina, Columbia, SC 29208, U.S.A.
2
Department of Physics, Old Dominion University, Norfolk, Virginia 23529, U.S.A.

Abstract. In type-II superconductors an applied magnetic field B, between the lower and upper critical values, produces
a mixed state containing Abrikosov vortices. These vortices contain a quantum of magnetic flux h/2e and consist of a
core with depressed order parameter and a pattern of perpetually circulating supercurrents. When B is applied parallel to
a thin film, the circulating supercurrents get squeezed by the film surfaces causing the vortex core to become unstable
and explode all the way across the film when the thickness d is below the critical value of dc = 4.4 ; here is the
superconducting coherence length. For temperatures above the explosion condition dc(T) > d, the applied B cannot
induce single parallel vortices, however perpendicular vortices can be generated spontaneously by thermal fluctuations.
We observe a transition from non-dissipative to dissipative behavior at the explosion condition and find that the
dynamics of the spontaneous perpendicular vortices can be tuned by the pairbreaking effect of the applied parallel field.
Keywords: Enter Keywords here.
PACS: 74.25.Wx, 74.25.Ha, 74.25.Op, 74.25.Uv
INTRODUCTION
In type-II superconductors, Abrikosov magnetic
flux vortices (containing a quantum of magnetic flux
h/2e) can arise in two ways: They can be induced by
an applied magnetic field or they can be spontaneously
generated through thermal fluctuations. In the former
case, the magnetic field must lie between the lower
critical value (Bc1) and upper critical value (Bc2) and
sample dimensions must be adequate to accommodate
vortices. In the latter case, vortices can arise within a
thin film due to the well known Berezinskii-Kosterlitz-
Thouless (BKT) mechanism (unbinding of vortex-
antivortex pairs) or through the nucleation of single
vortices at the film edge (unbinding from antivortex
images) as proposed recently by Gurevich and
Vinokur
1
.
For vortices to exist stably within the sample, the
magnetic field must exceed Bc1. For thin films in a
parallel magnetic field, Bc1 is boosted with respect to
its usual bulk value and was shown by Abrikosov
2
to
be:

Bc1
//
= [2)0/Sd
2
] ln (d/[) for d << O (1)

where )0 = h/2e is the flux quantum, O is the London
penetration depth, d is the film thickness, and [ is the
coherence length. The second condition for the
existence of a single parallel vortex in the middle of
the film is whether the thickness exceeds the crticial
value:

dc = 4.4 [(T). (2)

As T increases, dc(T) in increases and at some point
exceeds d. The vortex core then explodes
3
.
In this work, we studied the resistive behavior of a
molybdenum-germanium thin film in a magnetic field
parallel to the film plane and were able to achieve the
d < 4.4 [(T) condition for an appreciable temperature
range. We saw a change in the transport response close
to the predicted vortex explosion transition.
EXPERIMENTAL METHODS
The sample consisted of a film of thickness d=50
nm sputtered onto silicon substrates from a
Mo0.79Ge0.21 alloy target. The patterned bridge had
dimensions of length l=102 Pm and width w=6 Pm
and were made with photolithography followed by
argon-ion milling. The film has the following
parameters: transition temperatures TC=5.45 K,
normal-state resistances Rn= 540 :, upper-critical-
field slope dBc2/dT|Tc= -3.13 T/K, depairing-current
AIP Conf. Proc. 1512, 19-21 (2013); doi: 10.1063/1.4790894
19
slope dId
2/3
/dT|Tc= -0.0119 A
2/3
/K, and the Ginzburg-
Landau parameter N = 147.
Measurements were conducted in a Cryomech
pulsed-tube closed-cycle refrigerator. Electrical
resistivity measurements were made with a standard dc
four-probe method for low currents I or with 0.005%
duty-cycle 20 Ps duration pulses for high I values. Fig.
1 shows the patterned sample and the the orientations
of the applied magnetic field and transport current.
Further details of the measurement techniques are
given in previous review articles
4,5
.

FIGURE 1. Patterned sample showing voltage
(V-V) and current (I-I) contacts and direction of
applied magnetic field (B) and transport current (I).

DATA AND ANALYSIS
There appears to be a separation between a
low-B/low-T regime and a high-B/high-T. In the
former there is a well defined critical current IC below
which there is no observable dissipation and above
which there is a jump to the normal state. This IC is
very high, only about an order of magnitude below the
depairing current Id. Figure 2 shows this measured IC
at various B and T values.
In the high-B/high-T regime, there is always
resistance even in the limit of vanishing current and
the response is Ohmic at low currents, becoming non-
linear at high currents. This behavior is illustrated in
Figure 3(a). The activated nature of this resistive
regime is appartent from the observed Arrhenius
temperature dependence (log R D 1/T) shown in
Figure 3(b).
To better demarcate the separation between the
0 2 4
0.0
0.3
0.6
0.9

I
C

(
m
A
)
B (T)
T =
3.95 K
4.33 K
4.80 K

FIGURE 2. Critical current at various temperatures
and magnetic field.
10 100
0.01
0.1
1
0.18 0.19
10
100
(b)
(a) O
h
m
's
la
w

B=
0.64T
0.75T
0.87T
0.93T
V

(
m
V
)
I (PA)

R

(
:
)
T
-1
(K
-1
)
B = 0.1 T
B = 1 T

FIGURE 3. (a) Current-voltage curves at T = 5.17 K.
At low currents the response is Ohmic (V D I). (b)
Log R versus 1/T plots at I=20 PA where the
response is Ohmic (as per panel (a)). The Arrhenius
behavior is indicated by the linear decline with 1/T.

high-B/high-T resistive regime and the low-B/low-T
non-dissipative regime, we measured resistive
transitions in various magnetic fields and applied
currents as shown in Figure 4. The arrows on the T
axis indicate a transition temperature TV at which the
R(T) curves at low B converge and plunge to zero. In
the limit of the lowest currents and magnetic fields, we
observe that TV = 4.7 K. From the calculated
coherence length at this temperature and
20
Eq. 2, we get 4.4[(T=4.7K) = 52 nm. This agrees well
with the nominal film thickness of d = 50 nm.

FIGURE 4. Resistive transitions in various parallel
magnetic fields and applied currents. The arrows on
the T axis indicate a transition temperature at which
the R(T) curves at low B converge and plunge to zero.

Thus there is indeed a marked change in the
transport behavior at the predicted vortex explosion
transition. What then is the nature of the states above
and below TV? One would expect that parallel vortices
should be allowed below TV and forbidden above it.
We note however that some of the lower applied fields
at which TV is observed dont in fact exceed the lower
critical field. From Equation 1, Bc1
//
0.7 T at T=4.7K,
becoming even larger at lower T. Thus the system is in
the Meissner state across TV and over most of the
region of interest. We believe that the resistive state
above TV (where single parallel vortices are forbidden
by the explosion condition) arises from thermally
activated hopping of short perpendicular vortices
nucleated at the edges by thermal fluctuations, as per
the mechanism of Gurevich and Vinokur
1
mentioned
earlier. The allowance of parallel vortices below TV
(even though energetically unfavorable when B< Bc1
//
)
somehow interferes with this edge nucleation process
preventing dissipation in that regime.

ACKNOWLEDGMENTS
We gratefully acknowledge Jiong Hua, Zhili Xiao,
James M. Knight, and Richard A. Webb. This work
was supported by the US Department of Energy
through Grant No. DE-FG02-99ER45763.
REFERENCES
1. A. Gurevich and V. M. Vinokur, Phys. Rev. Lett. 100,
227007-227010 (2008).
2. A. A. Abrikosov, Zh. Eksp. Teor. Fiz. 46, 1464-1467
(1964) [Sov. Phys. JETP 19, 988-991 (1964)].
3. K. K. Likharev, Rev. Mod. Phys. 51, 101-159 (1979).
4. M. N. Kunchur, Mod. Phys. Lett. B 9, 399-426 (1995).
5. M. N. Kunchur, J. Phys.: Condens. Matter 16, R1183-
R1204 (2004).

21
Unidirectional Crystallization of Charged Colloids

Junpei Yamanakaand Akiko Toyotama

Faculty of Pharmaceutical Sciences, Nagoya City University, 3-1 Tanabe,
Mizuho, Nagoya City, Aichi 467-8603, Japan. E-mail: yamanaka@phar.nagoya-cu.ac.jp

Abstract. Submicron-sized colloidal particles dispersed in liquid medium self-assemble into ordered crystal structures, where
the particles are regularly arranged in the body-centered- or face-centered-cubic lattice symmetries. Because of large sizes and
long characteristic times of the colloidal particles relative to atoms, the colloidal crystallization has been a useful model to study
the phase behavior of atomic systems in general. In addition, since the Bragg wavelengths of the colloidal crystals usually lie in
visible light regime, the colloidal crystals have attracted considerable attention as novel photonic materials. Here we report the
charge-induced crystallizations, unidirectional crystallizations under gradients of pH and temperature, and gel immobilizations
of the charged colloidal crystals.

Keywords:Charged colloids, Crystallization, Photonic Crystals, Crystal Growths
PACS: 82.70.Dd, 64.70.D-
INTRODUCTION
Charged colloidal particles dispersed in aqueous
media are stabilized due to long-range electrostatic
interparticle interaction.At weak interactions the
spatial distribution of the colloidal particles is almost
random and disordered. With increasing the interaction
magnitude, the charged colloids undergo a phase
transition to the ordered crystal state, where the
particles are regularly arranged.
1
FIGURE 1 illustrates
the crystallization of the charged colloids. The
micrographs shown in FIG.1 were taken by using a
confocal laser scanning microscope.
Major governing parameters of the interaction
magnitude, which is a driving force of the
crystallization,are the particle charge number Z, salt
concentration Cs, and particle volume fraction I. The
interaction is stronger at higher values of Z and I. Salts
added to the colloids dissociate into small ions, by
which the electrostatic interaction is screened.
Therefore the interaction is weaker at higher values of
Cs.
Thus far, the crystallization of charged colloids has
extensively been studied as models to study phase
transition in general.
2
Furthermore, in recent years,
colloidal crystals have attracted considerable attention
as photonic crystals,
3
since their Bragg wavelengths
usually lie in the optical regime. Here we report the
charge induced crystallization of colloids,
4

unidirectional crystallization,
5,6
and also gel
immobilization of the colloidal crystals.
7

FIGURE 1.An illustration of crystallization (order-disorder
phase transition) of charged colloids (left), and confocal
laser scanning micrographs (right, particle diameter = 300
nm).

A. Charge Induced Crystallization of
Colloidal Silica

We used aqueous dispersions of colloidal silica
(SiO2) particles having the diameter of about 100 nm.
The silica particles are slightly charged in their
aqueous dispersions due to self-dissociations of silanol
groups on their surfaces ({SiOH l{SiO
+ H
+
).
8

Since the silanols are weak acids, the charge number
of the silica particle increases with the addition of a
AIP Conf. Proc. 1512, 22-25 (2013); doi: 10.1063/1.4790895
22
base, such as sodium hydroxide NaOH({SiOH +
Na
+
OH
o{SiO
Na
+
+ H2O). We found that the
silica colloids undergo charge-induced crystallization
upon addition of a base under appropriate
conditions.FIGURE 2 is the crystallization phase
diagram defined by the three experimental
parameters(For the charge number, we used the
effective value Zedetermined by electrical conductivity
measurements). The crystal states were detected by
observing Bragg diffractions. The region where Cs is
smaller than that at the phase boundary (shown by
rectangles) corresponds to the crystal state.

FIGURE 2. A crystallization phase diagram for aqueous
dispersion of colloidal silica (the particle diameter = 120 nm)
The phase boundary was shown by rectangles. Dashed lines
are guides for the eye.

B. Unidirectional Crystallization Due to
Base Diffusion

Usually, the maximum size of colloidal crystals
is in the millimeter range. However, larger crystals are
sometimes required for material applications. In
ordinary crytsalline materials, e.g. semiconductors,
large and high quality ctystals have frequently been
fabricated by directed crystallization under
temperature gradient (Bridman method etc). Similarly,
large crystals of charged colloids should be obtained
by performing crystal growth under gradients of Z, Cs
or I. We have studiedunidirectional crystallization of
silica colloidsunder gradient of Z, by using a diffusion
of base (pyridine, Py).
5
FIGURE 3 showsanillustration
of experimental setup used. Py molecules are diffused
into colloidal silicafrom a reservoir of
FIGURE 3. Illustrations and images for typical crystal
growth process of colloidal silica due to diffusion of
pyridine.

FIGURE 4. Crystal growth curves for colloidal silica due
to diffusion of Py at three values of [Py]0(Py concentration in
the reservoir). Solid and dotted curves are theoretical growth
curves for salt-free condition and in the presence of 5 PM
salt.

an aqueous Py solution through a semipermeable
membrane (cell size = 114.5 cm, reservior volume =
500 mL). The photographs on the crystallization
process are also shown in FIG.3 (I= 0.034, Py
concentration in the reservoir, [Py]0, = 100 mM).
Columnar shaped crystals having a few centimeter
lengths were formed within one day. FIGURE4shows
the observed crystal height, h, plotted against time t.
[Py]0values were 100, 10, and 1 mM. The data points
in the single growth experiments are represented by
the same symbols (circle, triangle, or square). We
calculated crystal growth curves based on the diffusion
equation, by assuming that the crystallization take
place instantaneously, when Py concentration reached
to the criticle value for the crystallization (S*). The
solid and dotted curves in FIG. 4 are the theoretical
growth curves for salt-free conditionand in the
presence of 5 PMsodium chloride.The values of S*
determined by the phae diagram was 40PM and 60 PM,
respectively. The theoretical growth curves agreed
well with the observations. This suggests that the
23
unidirectional crystal growth process is attributed to a
combination of (i) the diffusion of the Py accompanied
by a charging reaction of the silica particles and (ii) the
charge-induced crystallization of the silica colloids.
The crystal size was significantly changed with growth
rate.
The largest crystals we obtained had a maximum
length of a few centimeters and maximum cross-
sectional area of 1 u 1 cm.

C. Unidirectional Crystallization under
Temperature Gradient

We have also examined the controlled
crystallization under temperature gradient.Generally
the temperature is not a very effective parameterfor the
interparticleinteractions. However, one can tune the
interaction by temperature through temperature
dependence of Z, Cs, andI. Wehave already reported
that the colloidal silica in the coexistence of Py
exhibited crystallization upon elevating temperature.
9

This was due to enhanced dissociation of Py (that is,
increase in pH) in aqueous solutions,on heating.
Based on this thermally induce crystallization, we
have studied the unidirectional crystallization by
heating one end of the silica colloids containing Py.
6
FIGURE 5(a) shows an illustration of the experimental
setup. In FIG 5(b) photographs on typical
crystallization process is presented (starting at t = 0; I
= 0.05). The present methodenables the fabrication of
well-oriented and large (1 mm x 1 cm x 3 cm) single-
domain crystals, in a short time (<10 min).Moreover,
the crystals have sharp and deep transmission dips
aswell as good spatial uniformity in the Bragg
wavelength (0.1%).By assuming instantaneous

FIGURE 5. (a) Experimental setup of the thermally induce
unidirectional crystallization. (b) Images of crystallization
process.

crystallization, wecalculated the crystal length at
various t, which showeda closeagreement with the
experiments. This suggests thatthe present growth is
attributed to a combination of heat conductionand
thermally induced crystallization.

Heat conduction is a diffusion of thermal energy,
which can be much faster than massdiffusion. Thus,
the growth rate of the thermally induced crystallization
couldbe much larger than that due to Py diffusion
(lessthan a few mm/h). The good uniformity attainedin
the present crystallization appeared to rely on its much
fastergrowth rate.

D. Gel Immobilization of Colloidal
Crystals

The large crystals obtained in the above
mentioned studies may be applicable as photonic
materials. However, the colloidal crystals are easily
melt by shear, because the crystal structures are
formed in liquid media. Gel immobilization of the
colloidal crystals has been studied extensively, as it is
a considerably important technique for device
applications. In many studies, polyacrylamide gels
have been utilized to immobilize colloidal crystals.
However, they are not suitable for the large crystals
obtained in our studies because the acrylamide
monomer decomposes in aqueous solution to produce
small amounts of ionic impurities, resulting in the
melting of the large crystals.However, we were able to
immobilize the large crystals by using N-
methylolacrylamide as the gel monomer, which could
be satisfactorily deionized by using the ion-exchange
method.
7, 5, 6(b)
An image of such a large gelled crystal
obtained by using the Py diffuion is shown in
FIGURE6.

FIGURE 6. An overview of a gel-immobilized colloidal
crystal obtained by Py diffusion.

We note that the gelled crystals are easily
deformed by applying mechanical stress. This
deformation causes changes in the Bragg diffraction
wavelength of the colloidal crystals fixed in the gel
matrix (see FIG.7(a)). That is, the Bragg wavelength
24
of the immobilized colloidal crystals are tunable by
varying mechanical stress. The relation between the
gel thickness (reduced by the initial value) and Bragg
wavelength is demonstrated in FIG.7(b). The plots
showed good linearity in almost entire visible light
wavelength regime.

FIGURE 7. (a)Tunings of Bragg wavelength of a gel-
immobilized colloidal crystal by mechanical compression.
(b) Bragg wavelength vs. gel thickness y (reduced by a initial
value y0) plot for three samples.

CONCLUSIONS
Here we described the crystallization and
unidirectional crystal growth of charged colloidal
silica. Colloidal crystals with sizes in the cubic-
centimeter range were obtained by the base diffusion
method. The colloidal crystals having better optical
properties were obtained by unidirectional
crystallizations under temperature gradient. The
colloidal crystals could be immobilized in the polymer
hydrogel matrix. We expect that the large gelled
crystals obtained here will be useful as photonic
materials.

ACKNOWLEDGMENTS
The present study was supported in part by a
Grant-in-Aid of the Ministry of Education, Science
and Culture, Japan. A part of this study was performed
as the Three-Dimensional Photonic-Crystal (3DPC)
Project of the Japan Aerospace Exploration
Agency(JAXA).
REFERENCES
1. For review articles and textbooks, (a) Pieranski, P.
Contemp. Phys.24, 25(1983). (b) Russel, W.B.; Saville,
D.A.; Schowalter, W.R. Colloidal Dispersions;
Cambridge University Press: New York, 1989. (c) Sood,
A.K. Solid State Phys.; Ehrenreich, H. and Turnbull, D.,
eds.; Academic Press: New York, 1991. (d) Arora, A.K.;
Tata, B.V.R., eds.; Ordering and Phase Transition in
Charged Colloids; VCH: New York, 1996. (e) Ise, N.;
Sogami, I.S. Structure Formation in Solution; Springer:
Berlin, 2005.
2. (a) Anderson,V.J.; Lekkerkerker, H.N.W. Nature, 416,
811 (2002). (b) Yethiraj, A.; van Blaaderen, A. Nature,
421, 513 (2003).
3. Joannopoulos, J.; Meade, R.; Winn, J. Photonic Crystals;
Princeton University Press: 1995.
4.(a) Yamanaka, J.; Koga, T.; Ise, N.; Hashimoto, T. Phys.
Rev. E, 53, R4314 (1996). (b) Yamanaka, J.; Yoshida,
H.; Koga, T.; Ise, N.; Hashimoto, T. Phys. Rev. Lett., 80,
5806 (1998). (c) Yoshida, H.; Yamanaka, J.; Koga, T.;
Koga, T.; Ise, N.; Hashimoto, T. Langmuir, 15, 2684
(1999).
5. Yamanaka, J.; Murai, M.; Iwayama, Y.; Yonese, M.; Ito,
K.; Sawada, T. J. Am. Chem. Soc., 126, 7156 (2004).
M.Murai et al., Langmuir23, 7510 (2007); Wakabayashi
et al., Langmuir, 22, 7936 (2006).
6. A.Toyotama, et al., J. Am. Chem. Soc.129, 3044 (2007);
A.Toyotama, et al., Langmuir25, 589 (2009).
7. Iwayama, Y.; Yamanaka, J.; Takiguchi, Y.; Takasaka, M.;
Ito, K.; Shinohara, T.; Sawada, T.; Yonese, M. Langmuir,
19, 977 (2003).
8. Iler, R.K. The Chemistry of Silica; Wiley: NY, 1979.
9. Yamanaka, J.; Koga, T.; Yoshida, H.; Ise, N.; Hashimoto,
T. Slow Dynamics in Complex Systems; Tokuyama, M.,
Oppenheim, I., Eds.;Woodbury: New York; 1998; p 144.

25
Magnetic Compton Scattering: A Reliable Probe to
Investigate Magnetic Properties
B. L. Ahuja
Department of Physics, University College of Science, M. L. Sukhadia University, Udaipur-313001, Rajasthan,
India
Email: blahuja@yahoo.com
Abstract. Magnetic Compton scattering (MCS) is an ideal technique for the study of magnetic properties of
ferro/ferrimagnetic materials because this method reveals the spin-polarized electron momentum density and yields the
absolute and site dependent spin moments. The quantity measured in the MCS, so called magnetic Compton profile, is
defined as the difference in the one-dimensional projection of the spin-polarized electron momentum density for
majority and minority spin bands. In MCS, the Doppler broadening of the scattered radiation provides information on
the correlation between the spin moment and the spin-polarized electron states of the valence electrons. It can also
distinguish the spin polarization of itinerant electrons, because their momentum is narrow around the center of the
profile. In this paper, temperature and field dependent spin momentum densities in Zn doped Ni ferrite namely, Ni
1-
x
Zn
x
Fe
2
O
4
(x = 0.0, 0.1, 0.2), hole doped manganites like La
0.7
Ca
0.3
Mn
1-x
Al
x
O
3
(x = 0, 0.02 and 0.06) and half Heusler
alloys Cu
1-x
Ni
x
MnSb (x = 0.17, 0.22) are reviewed. The decomposition of profiles in terms of site specific magnetic
moments and their role in the formation of total spin moment is also discussed.
Keywords: X-ray scattering, Ferrites, Manganites, Spin-orbit coupling, Ferromagnetic materials, Local magnetic
moment
PACS: 78.70.Ck, 75.50.Gg, 75.47.Lx, 71.70.Ej, 75.50.Cc, 75.20.Hr
INTRODUCTION
Compton scattering (CS) is an ideal methodology
to study the electronic and magnetic properties of a
variety of materials [1, 2]. In charge or say normal CS,
the charge of the electron interacts with the electric
field of incident electromagnetic radiation while the
magnetic Compton scattering (MCS) is due to
interaction of magnetic field of incident
electromagnetic radiation with the magnetic moment
of the electron. In Fig. 1, a schematic diagram for
MCS is shown. The double differential scattering
cross-section (DDSC) of unpaired (magnetic) electrons
is directly related to the magnetic Compton profile
(MCP), J
mag
(p
z
), of the specimen under study.
Mathematically, DDSC can be defined as,

( ) (1) . ) (p J ) S( P cos 1 g
E
E
2
r
dE d
d
z mag c
1
2
2
0
mag
2
2
o |
|
|
.
|
\
|
=
|
|
.
|
\
|
O

In Eq. (1), ,
mc
E
g
2
1
= P
c
is the degree of circular
polarization of the incident radiations and r
0
is the
classical electron radius. E
1
(E
2
) is the energy of
incident (scattered) photon and | is the scattering
angle. In case of Fig. 1, the S(o) which is known as
geometrical factor is given as

) 2 ( ) cos(
E
E
cos cos k
E
E
cos k
) ( S
1
2
2
1
2
1
|
|
.
|
\
|
| + | =
|
|
.
|
\
|
+ | = o

where corresponds to magnetic field direction,
1
k and
2
k are the unit vectors along the incident and

scattered wave vectors (Fig. 1). o is the angle between
the sample and the wave vector of incident radiation.
Theoretically, J
mag
(p
z
) is defined as the one
dimensional projection of spin polarized electron
momentum distribution,
J
mag
(p
z
) = J
|
(p
z
) -J
!
(p
z
)
( ) ( ) , (3) p p
x y
p p x y
dp dp
| !
( =

) )
where
|
(p) and
!
(p) are the electron momentum
densities of majority and minority spin bands,
respectively. An integration of MCP follows the
following normalization conditions,

mag spin
( ) d . (4)
z z
J p p
=
)
AIP Conf. Proc. 1512, 26-29 (2013); doi: 10.1063/1.4790896
26
FIGURE 1: Schematic of magnetic Compton scattering. The
specimen is kept under the reversing magnetic field B. k
1
(k
2
)

and E
1
(E
2
) are the wave vectors and energies of the incident
(scattered) X-rays, respectively. k (=k
2
-k
1
) is scattering vector
and | is scattering angle.
Therefore, the MCP is sensitive to spin moment of the
ferro- or ferri-magnetic materials. To deduce MCP,
one requires circularly polarized radiations and ferro-
or ferri-magnetic specimen kept under the influence of
external magnetic field.

EXPERIMENTAL SET-UP AND
DATA ANALYSIS
A MCS set-up as available at beam line BL08W at
SPring8 (Super Photon Ring-8GeV), Japan [3, 4] is
shown in Fig. 2.

In the set-up shown in Fig. 2, the circularly
polarized X-rays emitted from an elliptical multipole
wiggler (with wiggler gap 25.5 mm) are
monochromatized using a bent Si (620) asymmetric
Johann-type monochromator. The energy of incident
X-rays is mainly kept near 180 keV. The degree of
circular polarization (P
c
) is about 0.6. The beam size at
the sample position can be varied between 1.5 mm (h)
x 1.5 mm (w). A superconducting magnet which can
produce the field up to 3T and a minimum polarity
switching time of one second is used to magnetize the
sample. To separate out the spin dependent (spin-up
and spin-down) electron momentum densities of the
sample, the magnetic field on the sample is applied in
the sequence ., where and represent
the relative directions of the magnetic field and the k
( being parallel and being antiparallel to k).
Currently, ten-element Ge detection system is used to
detect the scattered radiations at an angle of 178. The
resolution (Gaussian full width at half maximum) of
the Compton spectrometer is 0.40 a.u.
The spin moment of the sample (
2
) is obtained
from the percentage magnetic effect R and a reference
sample (mostly Fe) of spin moment
1
.
Mathematically,
) 5 ( .
N
N
R
R
1
1
2
1
2
2
=
R
2
and R
1
are the magnetic effects of the unknown and
reference samples, respectively. N
2(1)
are the total
number of electrons taking part in the CS of unknown
(reference) sample. The magnetic effect R which is
ratio of charge to magnetic signal is defined as
( )
( )
( ) | |
( )
( )
c
2 2
l
cos 1 cos
(6)
1 cos sin 1 cos
1 2
1 2
k k
.
k k
s
I I P F
R
N I I
P
mc
| !
| !
| o | +
= =
+
+ |+ | + |

F
s
and N correspond to number of unpaired electrons
(in
B
per formula unit) and total number of electrons
in the sample, respectively.
MCP STUDIES OF SOME
COMPOUNDS
(1) Ni-Zn Ferrite
Ahuja et al. [5] have reported the MCP of Ni
1-
x
Zn
x
Fe
2
O
4
(x=0.0, 0.1 and 0.2) to evaluate the effect of
Zn doping on the spin and orbital magnetic moments
of NiFe
2
O
4
. In Figs. 3 (a-b), the MCP of Ni
1-x
Zn
x
Fe
2
O
4

(x=0.0, 0.1 and 0.2) at 8 and 300 K temperatures under
2.5 T field are shown. The MCPs are decomposed into
the profiles of Ni, Fe and diffuse components (as
shown in the inset of Fig. 3a), to find their contribution
to total spin moment. The total spin moment (at 8 K)
of Ni
1-x
Zn
x
Fe
2
O
4
is found to be 1.91, 2.72 and 3.48
B
for x = 0.0, 0.1 and 0.2, respectively. The variation
in the site specific spin moments of Fe and Ni with
varying concentration of Zn is shown in Fig. 4.

FIGURE 2: Sketch of magnetic Compton spectrometer
available at SPring8, Japan. For details, please see Refs. [3,
4] and www.spring8.or.jp.

To magnet
power supply
Liquid He
condenser
Specimen
SR
10-elements
Superconducting
magnet
Refrigerator
(sample
cooling)
Ge-SSD
27
FIGURE 3: MCP of Ni
1-x
Zn
x
Fe
2
O
4
(x =0.0, 0.1, 0.2) at (a)
8 K and (b) 300 K. In the inset the MCP (at 8 K)
decomposed into the constituent profiles along with the
best fitted profile is shown. Experimental errors are within
the size of symbols used.
0.00
0.08
0.16
0.24
0.32
0.40
0.48
0.56
0.64
0 2 4 6 8 10
0.0
0.1
0.2
0.3
J
m
a
g
(
p
z
)
(
B
/
a
.
u
.
)
p
z
(a.u.)

NiFe
2
O
4
8K, 2.5 T
Ni
Fe-Exp
Diffuse
Fitted
Expt.
(a)
8K
x=0.0
x=0.1
x=0.2
0.00
0.08
0.16
0.24
0.32
0.40
0.48
J
m
a
g
(
p
z
)

(
B
/
a
.
u
.
)
p
z
(a.u.)
(b)
300 K
x=0.0
x=0.1
x=0.2
FIGURE 4: Magnetic moments at Ni and Fe sites along
with diffuse (itinerant) contribution for different
concentrations of Zn in Ni-Zn ferrites.
0.00 0.05 0.10 0.15 0.20
0.0
0.2
0.4
0.6
0.8
1.0
1.2
1.4
1.6
1.8
2.0
2.2
300 K
8 K
300 K
8 K
300 K
8 K
M
a
g
n
e
t
i
c

m
o
m
e
n
t

(
B
/
f
.
u
.
)
Zn - concentration
Ni
Fe
Diffuse

The total and site specific spin moments deduced
from the present MCP measurements are in tune with
the reported results [6]. To find the orbital moment in
Ni-Zn ferrites, the authors [5] have compared their
MCP data with the magnetization data. At x=0, orbital
magnetic moment was found to be about 0.25 0.03
B
/f.u. It reduces to 0.15 (0.09) 0.03
B
/f.u. for x =
0.1 (0.2) which is in contrast to the corresponding total
spin moments. A decrease in ratio of orbital to spin
moments in Ni rich ferrites is understandable on the
basis of spin-orbit coupling and crystal field
interactions.

(2) Al doped La
0.7
Ca
0.3
MnO
3

Spin dependent momentum densities of
La
0.7
Ca
0.3
Mn
1x
Al
x
O
3
(x = 0 and 0.02) measured at
different temperatures [7] using MCS technique at
SPring-8 are shown in Fig, 5. From Fig. 5, a decrease
in the spin moment of La
0.7
Ca
0.3
MnO
3
with increase in
temperature as well as Al concentration is quite
evident. The decomposition of MCPs into its
constituent (Mn and diffuse) profiles shows a major
role of Mn ions in building up the total spin moment.
A negative contribution of diffuse electrons leads to
volcano type structures in these profiles. The magnetic
moment of Mn ions at 6 K reduces from 4.29
B
/f.u. to
3.95
B
/f.u. with the doping of Al at Mn site. The
MCP data when compared with the magnetization data
(which includes spin+orbital moment) determines
quantitatively the effect of Al doping on the orbital
magnetic moment of La
0.7
Ca
0.3
MnO
3
. In case of
undoped sample, negative orbital moment (-0.29
0.03
B
/f.u.) is observed while the doping of Al at Mn
site reduces the orbital moment almost to zero. This
behavior is explained by considering a model which
involves Mn
3+
/Mn
4+
ratio [7].

28
FIGURE 5: Magnetic Compton profiles of La
0.7
Ca
0.3
Mn
1-
x
Al
x
O
3
(x = 0.0, 0.02) at different temperatures and 2.5 T
magnetic field. The area under the curve corresponds to
total spin moments. Statistical errors are within the size of
the symbols.
-10 -8 -6 -4 -2 0 2 4 6 8 10
-0.1
0.0
0.1
0.2
0.3
0.4
0.5
0.6
(x=0.02)
J
m
a
g
(
p
z
)
(
B
/
a
.
u
.
)
p
z
(a.u.)
6 K
100 K
200 K
300 K
0.00
0.15
0.30
0.45
0.60

(x=0.00)
0.17 0.18 0.19 0.20 0.21 0.22
0.0
0.5
1.0
1.5
2.0
2.5
3.0
3.5
4.0
Cu
1-x
Ni
x
MnSb
8K and 2.5T
M
a
g
n
e
t
i
c

m
o
m
e
n
t

(
B
/
f
.
u
.
)
Ni doping (x)
Mn
Ni
Diffuse
Total
FIGURE 6: Total and site specific spin moments in Cu
1-
x
Ni
x
MnSb (x=0.17, 0.22) obtained from the line shape
analysis of MCPs at 8 K. Errors in the magnetic moments
are 0.03
B
/f.u.

(3) Cu
1-x
Ni
x
MnSb (x = 0.17 and 0.22)

Using MCS technique, the effect of Ni doping on
the magnetic moment of antiferromagnetic CuMnSb
half Heusler alloy is reported by Ahuja et al. [8]. The
MCPs of Cu
1-x
Ni
x
MnSb (x = 0.17 and 0 .22) have been
measured at different temperatures and a fixed
magnetic field of 2.5 T. From the MCP and
magnetization data, it is seen that the magnetic
moment increases with increase in Ni concentration.
The splitting of MCP into its constituent profiles
shows an increase in magnetic moment which is due to
rise in local spin moment on Mn site. Individual spin
moments of Ni, Mn and diffuse electrons along with
the total spin moment for Cu
1-x
Ni
x
MnSb (x = 0.17 and
0 .22) derived from the Compton line shape analysis of
MCPs (at 8 K) are shown in Fig. 6. Orbital magnetic
moment in Cu
1-x
Ni
x
MnSb (x = 0.17 and 0 .22)
(magnetization data MCP data) is found to negligible
[8].

ACKNOWLEDGMENTS
The author is grateful to the authorities of SPring8,
Japan for beam time. Dr. Y. Sakurai and Dr. M. Itou
are thanked for discussion. Author thanks DST,
DRDO, UGC and CSIR, New Delhi for financial
support at different stages.
REFERENCES
1. M. J. Cooper, P. E. Mijnarends, N. Shiotani, N. Sakai
and A. Bansil, X-ray Compton Scattering, Oxford
Science Publications, New York, 2004.
2. B. L. Ahuja (Ed.), Recent Trends in Radiation Physics
Research, Himanshu Publications, New Delhi, 2010.
3. Y. Kakutani, Y. Kubo, A. Koizumi, N. Sakai, B. L.
Ahuja and B. K. Sharma, J. Phys. Soc. Jpn. 72, 599-606
(2003).
4. B. L. Ahuja, V. Sharma and Y. Sakurai, Adv. Materials
Res. 52, 145-154 (2008).
5. B. L. Ahuja, H. S. Mund, S. Tiwari, J. Sahariya, A.
Dashora, M. Itou and Y. Sakurai, Appl. Phys. Lett.
100, 132410-14 (2012).
6. X. F. Zhu and L. F. Chen, J. Mag. Mag. Mater. 23, 3138-
3142 (2011).
7. B. L. Ahuja, S. Tiwari, A. Dashora, H. S. Mund, J.
Sahariya, D. M. Phase, R. J. Choudhary, A. Banerjee, M.
Itou and Y. Sakurai, Appl. Phys. Lett. 99, 062512-13
(2011).
8. B. L. Ahuja, A. Dashora, S. Tiwari, H. S. Mund, M.
Halder, S. M. Yusuf, M. Itou and Y. Sakurai, J. Appl.
Phys. 111, 033914-15 (2012).
29
Development of magnetoresistive thin film sensor for
magnetic field sensing applications
P. Chowdhury
1*
1
Surface Engineering Division, National Aerospace Laboratories, Bengaluru-560017
*pchowdhury@nal.res.in
Abstract. Recently, nano-dimensional magnetic thin film and multilayer structures have attracted a great deal of interest
due to the possibility of unique and desirable magnetic properties. Our research into magnetic thin films is primarily
focused on the growth and properties of such structures on Si to develop the magnetic sensors for field sensing
applications. Thin films of permalloy (Ni
81
Fe
19
) were deposited on silicon substrates using Ultra High vacuum (UHV)
sputtering system ( ~ 5 x 10
-9
mbar). To achieve the negligible hysteresis and high thermal stability of these films, the
magnetic and structural properties were optimized by (1) varying thicknesses of magnetic films, and (2) post annealing
at various temperatures. Optimized films were then patterned to study the device output characteristics to know about
their sensitivity and we achieve the sensitive of the order 45 V/G/V which is equivalent to any commercially available
magnetic sensors. These anisotropic magnetoresistive (AMR) based sensors are very useful for further development of
navigation compass to use in strategic sectors for the self reliance of our country.
Keywords: AMR, hysteresis, NiFe.
PACS: 75.30.Gw;75.70.-i
INTRODUCTION
Thin film magnetoresistive (MR) sensors are widely
used in various applications and have a significant
impact over the past fifty years in many different key
technological areas due to higher sensitivity, cost
effective and small in size. MR sensors are usually
divided into two categories based on Anisotropic
Magnetoresistive (AMR) and Giant Magnetoresistive
(GMR) sensors. This classification results from the
different mechanisms and features of these effects. In
this report, we have optimized the process parameters
for the growth of magnetic thin films based on AMR
properties and also fabricated devices using these
films.
EXPERIMENT
Highly pure ferromagnetic magnetic thin films of
Ni
81
Fe
19
(i.e., permalloy) have been deposited on the
SiO
2
/Si substrates (dimensions: 20 mm20 mm), while
the tantalum (Ta) was used as buffer and cap layers.
To get the high purity permalloy thin films, the
depositions of these films were carried out using a
Ultra High Vacuum (UHV) sputtering system at a base
pressure of 10
-9
mbar. The structural characterization
of these coatings was carried out by X-ray diffraction
(XRD) and Transmission Electron Microscopy (TEM),
while the magnetic characterization was carried out by
magnetotransport system and Vibrating Sample
Magnetometer (VSM). Effect of in-situ annealing
temperature in the range of 150 to 500
o
C was also
studied.

Results and Discussion
40 42 44 46 48 50
500
o
C
470
o
C
350
o
C
250
o
C
150
o
C
2T (deg.)
I
n
t
e
n
s
i
t
y

(
a
.
u
.
)

Unknown Alloy
peak
NiFe (111)
420
o
C

FIGURE 1. Effect of heat treatment in vacuum on the X-ray
diffraction peak position of NiFe (111) reflection planes.

AIP Conf. Proc. 1512, 30-33 (2013); doi: 10.1063/1.4790897
30
Fig. 1 shows the XRD pattern of the films with
structure Ta(10nm)/ Ni
81
Fe
19
(50 nm)

/Ta (10nm)/Si

annealed in vacuum at temperature from 150-500
o
C.
The main peak observed in XRD data was at 2 =
43.89
o
. This peak correspond to (111) reflection plane
of the Face Centered Cubic (fcc) crystalline structures
of the permalloy thin film. For the films heat treated at
temperatures above 350
o
C, (111) peak was shifted
slightly at higher 2T. Furthermore, at 500
o
C, an extra
unknown peak was observed. Fig. 2 shows the
variation of the grain size of the films (i.e. calculated
using Debye Scherre formula) with respect to the
annealing temperatures. Up to 420
o
C, increase in the
grain size from 15 nm to 25 nm was observed, while
from 470 to 500
o
C, a sharp decrease in the grain size
(i.e., 23.31 to 14.76 nm) was observed.
100 200 300 400 500
10
15
20
25
30

G
r
a
i
n

s
i
z
e

(
n
m
)
Temp (
o
C)

FIGURE 2. Variation of NiFe garin size with temperature

FIGURE 3. plane-view micrographs of the films vacuum
annealed at 150 and 470
o
C, respectively (a-b), corresponding
cross-section micrographs (c-d) and their selective area
diffraction micrographs

Transmission electron microscopy was performed
for the micro-structural studies of the
Ta/Ni
81
Fe
19
/Ta/Si thin films vacuum annealed at 150
and 470
o
C, respectively. Figs. 3 (a-d) show the 2-
dimentional plane- view micrographs, the bright field
cross-sectional transmission electron microscopy
(XTEM) micrographs and the selected area diffraction
micrograph (SED) of sample annealed at 150 and 470
o
C in vacuum for 1 hour.

From the plane-view micrograph as shown in Fig.
3(a), it is confirmed that the lateral grain size of the
NiFe film annealed at 150
o
C was approximately 15-17
nm. Increase in grain size to 23 nm was further
observed by annealing at 470
o
C. From the XTEM
micrograph, the thickness of the Ta as a buffer layer
(1) and cap layer (3) was approximately 10 nm, while
the thickness of the NiFe main layer (2) was 50 nm.
The SED ring pattern confirms the structure of NiFe
and is similar to that observed using X-ray diffraction.

-20 -10 0 10 20
0.0
0.5
1.0
1.5
2.0
2.5
3.0
(a)

A
M
R

(
%
)
Field (G)
30
o
C
150
o
C
200
o
C
250
o
C
350
o
C
-20 -10 0 10 20
0.0
0.5
1.0
1.5
2.0
2.5
(b)

A
M
R

(
%
)
Field (G)
420
o
C
450
o
C
470
o
C

0 100 200 300 400 500
0.0
0.5
1.0
1.5
2.0
2.5
3.0

A
M
R

%
Temperature (Celsius)
(c)

FIGURE 3. (a-b) effect of vacuum annealing on the
magnetoresistance behavior of the Ta/NiFe/Ta thin film; (c)
Variation of AMR ratio with annealing temperature.

Fig. 3(a-b) shows the AMR curves of Ta/NiFe/Ta
films annealed in vacuum for 1 hour at different
temperatures. It is confirmed that AMR value
increases significantly with increasing the temperature
up to 200
o
C and a maximum value of 2.53% was
achieved as shown in Fig.3 (c). Above 200
o
C, from
250 to 470
o
C as shown in these figures, decrease in
the AMR values was observed and minimum value
was 0.6% for film annealed at 470
o
C. As shown in
Fig..3 (a), for films annealed at temperatures from 150
to 350
o
C, the AMR responses show nearly reversible
parabolic behavior which indicates the coherent spin
rotation as observed in nano-wires [1]. Furthermore, in
Fig. 3(b), films prepared above 350
o
C, all the AMR
curves show hysteretic behavior with two sharp peaks,
31
which is a typical characteristics of multidomain
behavior and consistent with anisotropic
magnetoresistance effect [2]. The variation of AMR
with annealing temperature shown in Fig. 3(c), which
shows that AMR disappears at annealing temperature
a 500
o
C .

-20 -10 0 10 20
-300
-150
0
150
300
-20 -10 0 10 20
-800
-400
0
400
800
-20 -10 0 10 20
-700
-350
0
350
700
-20 -10 0 10 20
-800
-400
0
400
800
-20 -10 0 10 20
-800
-400
0
400
800
-20 -10 0 10 20
-800
-400
0
400
800
(d) (c)
(b)

150
o
C
250
o
C

Field (G)

470
o
C

M
a
g
n
e
t
i
c

M
o
m
e
n
t

(
P

e
m
u
)

200
o
C
(f) (e)
350
o
C

T = 30
o
C
(a)
FIGURE 4. (a-f) effect of vacuum annealing on the M(H)
curves of the Ta/NiFe/Ta thin film.

The measured M(H) curve for the as deposited film
(at 30
o
C) and the films heat treated in vacuum at 150,
200, 250, 350 and 470
o
C are shown in the Fig. 4(a-f),
respectively. Magnetization measurements were
performed at room temperature using the vibrato
sample measurement system (VSM). The M(H) curve
showed the canted shape for the as deposited film as
shown in Fig. 4(a), which changes into rectangular
shape for the films heat treated up to 200
o
C as shown
in Figs. 4(b-c). While for the films heat treated from
250 to 470
o
C, shows the canted shapes. The canted
shaped M(H) curves are attributed due to strip domain
structures which are composed of many fine magnetic
domain structures [3]. However, the rectangular
shaped M(H) curves observed at 150 and 200
o
C
confirmed the formation of single domain structures in
the thin films, which are generally observed in thinner
films[3] and nanowires [1] .

-800 -400 0 400 800
-80
-40
0
40
80

O
u
t
p
u
t

v
o
l
t
a
g
e

(
m
V
)
Simulated curve
Magnetic field, H
x
(G)

Experimental curve

FIGURE 5. (a) sensor fabricated on a silicon substrate and
externally biased by two hard magnets; (b) experimental
curve along with the simulated curve.

The developed Ni
81
Fe
19
thin film (thickness =
50nm) having Ta as a buffer layer (thickness = 10nm)
was used for the AMR sensor development. Four quasi
linear AMR sensors in the form of Wheatstone bridge
circuit configuration were fabricated on silicon
substrate as shown in Fig. 5(a). For the higher
sensitivity and less power consumption in the sensor,
each sensor array was patterned in the meander type
shape containing 25 multi current paths. To achieve
the quasi linear characteristics, each sensor array was
patterned out at an angle of 45
o
. But in this case,
shape anisotropy is an important parameter, due to
which the resultant sensitivity of the sensor may
reduce.
As shown in Fig. 5 (a), the sensor paths are
inclined at an angle,

= 45
o
with respect to the
anisotropy axis and this configuration can result as a
different resultant anisotropy axis which inclines at an
angle instead of

. Due to this anisotropy axis
deviation by an angle of = (
), the quasi
linear transfer output for this type of AMR sensor
geometry can be diminished by a factor of sin 2
cos
2 and the resultant quasi linear output ( for H
x
< 0.5
H
k
) for the design as shown in Fig. 5 (a) can be
written as:

= 2 sin 2
cos 2
1
+
cos

This equation gives the linear output transfer
characteristic and the corresponding sensitivity of the
sensor is given as,

=

MATLAB code for the simple patterned AMR
sensor was generated successfully for the output
transfer characteristic equation and the simulation was
performed for the optimized sensor parameters, which
along with the simulated output results are given
below as follows:

(a)
(b)
32
Constant parameters:
[1] Material constants:
Resistivity of the Permalloy thin film, = 22010
-9
m
Maximum resistivity change, / = 2.5%
Magnetization saturation, M
S
= 24 Gauss
Material Anisotropy field, H
ko
20 Gauss
Thickness of the Permalloy thin film = 60 nm

[2] Sensor design parameters:
Total length of the current path strip in the AMR
sensor, L = 1000 m;
Width of the AMR sensor current path strip, w =
20 m
Gap between two current paths, p = 20 m
Total area of the sensor, A = 1 mm
2

Total number of current paths, N = 25
Total resistance of the sensor in the bridge circuit =
4.67 k
Current density feed to the bridge circuit, J =
1.115710
9
A/m
2
(for I = 1.1157 mA)
Applied measuring field, H
X
= -1000 to +1000
Gauss

[3]MATLAB simulated Output values of the AMR
sensor:
Value of total anisotropy field, H
k
= H
ko
+ H
d
+
H
Bo
= 1020 Gauss
Operating field range, H
X
= -1000 to +1000 Gauss
Sensitivity, S = -56.1 to 56.1 mV/V/Gauss
Maximum operating voltage = 6.259 V

Hence for the optimized sensor parameters, the sensor
was. 5(a). For the fabricated sensor, prior to find out
the quasi linear transfer characteristic, the
experimental characterization was performed. To
stabilize the sensor (so that to achieve a very low
hysteresis, high linearity and high sensitivity), two
hard magnets having opposites magnetic poles were
fixed nearby the main sensor as shown in Fig. 5(a).
The optimized position of both the magnets was 1 cm
(i.e., the distance between the centers of the magnet
and sensor). Fig. 5 (b) shows the experimental output
voltage along with the simulated output for the
developed AMR sensor. Both the curves show a good
agreement at lower fields, however it shows a
deviation at higher fields.

In conclusion, we have deposited Permalloy thin
films on Si/SiO
2
substrates and both the structural and
magnetic properties were investigated as a function of
annealing temperature. It was observed that the films
annealed in the temperatures ranges from 150 to 250
o
C were shown highest AMR percentage ( 2.53 %)
with single domain characteristics and very useful for
the development of AMR based magnetic field sensing
devices. Magnetoresistive sensor with Wheatstone
bridge configuration are fabricated and the linear
output characteristics was found to match qualitatively
with simulated data.

ACKNOWLEDGMENTS
Authors would like to thank the Director, NAL for
supporting this activity. Authors are grateful for the
financial support by Department of Science and
Technology (DST) and National Program on Micro
and Smart Structures (NPMASS).

REFERENCES
1. S. Goolaup, A.O. Adeyeye, N. Singh, Thin Solid Films,
505 (2006) 29
2. D. Tripathy, A. O. Adeyeye, Phys. Rev. B 79 (2009)
064413.
3. E. Spada, G. Pereira, E. Jasinski, A. da Rocha, O.
Schilling, M. Sartorelli, J. Magn. Magn. Mater. 320
(2008) e253.

33
Core/ Shell Nano-Structuring of Metal Oxide Semiconductors
and their Photocatalytic studies
S. Balakumar* and R. Ajay Rakkesh
National Centre for Nanoscience and Nanotechnology
University of Madras, Guindy Campus, Chennai 600 025
*e-mail: balasuga@yahoo.com

Abstract. Core/Shell Nanostructures of Metal Oxide Semiconductors (MOS) have attracted much attention because of their most
fascinating tunable applications. These core shell morphologies can be easily engineered to enhance the unique properties of the
metal-oxide nanostructures, which make them suitable as photocatalyst due to their high catalytic activity, substantial stability,
and brilliant perspective in applications. This paper provides an overview on our work on the synthesis of some interesting
core/ shell nanostructures of MOS such as ZnO-TiO2, ZnO-MoO3, and V2O5-TiO2 using a low temperature wet chemical route
and hydrothermal techniques and their photocatalytic properties from the aspects of different shell materials and shell
thicknesses. The effect of process parameters such as pH, temperature, and ratio of core and shell materials, was systematically
studied. Here the evidence for the core shell formation with different shell thicknesses came from the X-ray diffraction peak
intensities. The shell thickness variation was also confirmed by Transmission Electron Microscopic studies. Effect of shell
thickness on optical band gap of the core shell fabricated was also investigated using DRS UV-Visible spectroscopy. A
comprehensive study was carried out for the photocatalytic efficiency of core shell nanostructures by evaluating the photo-
degradation of Acridine Orange (AO) dye in aqueous solution under visible and solar light irradiations. These results offered
simple approaches to the nanoscale engineering and synthesis of MOS hybrid systems to serve as better photocatalytic materials.
Keywords: Core/shell, Metal Oxide, shell thickness, photocatalytic efficiency
PACS: 7
1. INTRODUCTION:

Developing unique functional materials and devices
with controlled features on the nanoscale is at the core
of R & D innovation. Core-shell nanostructures are such
an important group of nanomaterials. These systems
have drawn huge attention owing to those distinctive
structural features that consist of three or zero
dimensional inner core and an external two dimensional
shell of different chemical composition or materials
with different properties. In recent years, core shell
engineering allows the possibility to create
multifunctional nanomaterials with enhanced properties
for wide range of applications including environmental
clean, magnetic, electronic, and medical applications
[1]
.
One of such families is the metal oxide core shell
multifunctional nanomaterials having wide range of
applications as mentioned above due to their significant
improved properties and bio-compatibility. In order to
fabricate such coreshell nanostructures, it is necessary
to develop the synthesis methods of individual materials
as well as to identify the strategies to combine them and
evaluate the effect of the morphology, size variation,
and their subsequent effects on the functional properties
of nanomaterials fabricated
[2]
.
Since a photocatalytic process is based on the
generation of electron/hole pairs by means of band-gap
radiation, the coupling of different semiconductor
oxides seems useful to achieve a more efficient
electron/hole pair separation under irradiation. Thus, it
is possible to enhance the activity of a ZnO
photocatalyst by means of TiO2 or MoO3 coupling
[3]
.
Therefore, it is highly desirable to synthesize ZnO/TiO2
and ZnO-MoO3 core shell nanoparticles with a high
photocatalytic activity. Similarly, it is also possible to
enhance the catalytic activity of V2O5 by adding a TiO2
shell. In this talk, we present the preparation of some
metal oxide core shell nanomaterials such as ZnO-TiO2,
ZnO-MoO3 and V2O5-TiO2 by wet chemical and
hydrothermal techniques. Detailed structural and
morphological and optical characterizations were
reported here. The variation in the photocatalytic
properties of the fabricated core shell systems were also
investigated by photocatalytic degradation of Acridine
Orange (AO) under UV/solar irritations and the results
are presented along with detailed discussions.

2. EXPERIMENTAL DETAILS:
Nanomaterials of ZnO, TiO2, V2O5 and MoO3 were
synthesized using wet chemical routes. Based on the
AIP Conf. Proc. 1512, 34-37 (2013); doi: 10.1063/1.4790898
34
required core size, the preparation temperature (?) was
chosen. The preparation details for the individual NPs
and core shell are given below
MOS Core shell Synthesis:
1. Low temperature synthesis of Zinc Oxide
nanoparticles
In a typical experiment, 1.0 M of Zinc acetate
[Zn(CH3COO)2.2H2O] was dissolved in double-distilled
water (200 mL) at ~5 C and stirred for 30 minute. 1.5 M
of Oxalic acid (H2C2O4.2H2O) was dissolved in double-
distilled water (200 mL) separately at ~ 5 C and then it
was slowly added to the cold solution of Zinc acetate.
Further, the mixture was stirred for 2 h at low
temperature and it gradually turned into a white
precipitate. The precipitate was then filtered and washed
with ethanol and allowed to dry at 80 C for 2 h,
resulting in Zinc oxalate formation. The Zinc oxalate was
further calcined at 400 C for 2 h to form pure ZnO
powder.
2. Synthesis of MoO3 nanomaterials
For the synthesis of MoO3 nanoparticles, 1.0 M of
Ammonium heptamolybdate was dissolved in 4 mL of
ethanol and 50 mL of distilled water under constant
stirring. The clear solution was transferred in a Teflon
lined autoclave and maintained at 180C for 8 h to obtain
a viscous solution of MoO3 nanoparticles.
3. Synthesis of the TiO2 nanogel
In a typical experiment, 2.0 M (100 mL) of Titanium
tetra-isopropoxide (TTIP) was used as a metal precursor
and glacial acetic acid (10 mL) as a solvent. Both the
chemicals were mixed and stirred for 2 h and then
ultrasonicated for 30 min until a uniform TiO2 nanogel
were formed.
4. Fabrication of ZnO/TiO2 core/shell nanostructures
ZnO nanoparticles were dispersed in 100 mL of distilled
water by ultrasonication. The shell material was added
drop-wise on the above synthesized ZnO dispersion.
Nanogel of TiO2 shell is chemically unstable in the
neutral pH-range and therefore it easily aggregates as
separate nanoparticles. However, this instability can be
controlled by adding HCl to make the pH value of 3 and
the suspension was subsequently ultrasonicated for
15 min at room temperature. Then the suspension was
aged at room temperature for 2 h. Finally, the suspension
was dried isothermally at 80C for 12 h and then the
residue was transferred into the furnace at various
temperatures for 2 h for calcinations. The thickness of
the TiO2 shell size can be varied by changing the
concentration of TTIP precursors.
5. Preparation of ZnO/MoO3 core/shell Nanostructures
To fabricate core/shell nanostructures, ZnO nanoparticles
were dispersed in 100 mL of distilled water by
ultrasonication. Then the shell materials were added
drop-wise on the above synthesized ZnO dispersion and
the pH of 3 of the solution was brought down from 10 by
adding HCl. Then the suspension was aged at room
temperature for 2 h. Finally, the suspension was dried
isothermally at 80C for 12 h and the remaining residue
was transferred into the furnace at various temperatures
for 2 h calcinations. The thickness of the MoO3 shell size
was varied by changing the concentration of MoO3
precursors.
6. Fabrication of one dimensional V2O5-TiO2 Core
shell Nanostructures
V2O5 nanorods were synthesized by a hydrothermal
method. The reagent, such as 0.6 M of ammonium meta-
vanadate, was dissolved in 50 mL of distilled water
supersaturated with a drop of nitric acid into the solution.
After stirring for 2 h, the solution was transferred into a
Teflon lined stainless steel autoclave. The autoclave was
placed into an oven and kept at 160C for 24 h, then
allowed to cool down to room temperature. The
nanoparticles (?) were washed with distilled water and
ethanol several times and then dried in an oven at 60C
for 2 h.

Nanomaterials Characterization:
The variation of surface potential with pH was analyzed
by Zeta potential analyzer (Malvern instruments). The
structural analysis of the prepared core/shell
nanostructures were characterized by powder X-Ray
diffraction (Brukers) technique The morphology and
micro-structure of the prepared core/shell nanostructures
were imaged and analyzed by Field Emission Scanning
Electron Microscopy (FESEM, Hitachi s6600) and
Transmission Electron Microscopy (TEM, FEI). X-Ray
Photoelectron Spectroscopic Studies (XPS) were carried
out (Omicron nanotechnology) using monochromatic
AlK -excitation. UV-Vis Absorption spectra were
obtained using UV-Vis Spectrophotometer (Perkin Elmer
UV 600) to detect the absorption above the range of 250-
800 nm.

Photocatalytic studies:
The Photocatalytic efficiency of fabricated core/shell
nanostructures was evaluated by the degradation of
Acridine Orange (AO) under solar irradiation. All the
experiments were carried out in a homemade photo-
reaction apparatus. The reaction cell was placed in a
sealed black box with top opened, and the convergence
lens was placed to provide maximum intensity of solar
light irradiation. In a typical process, 150 mL of (0.03
mM) AO dye solution and 150 mg of core/shell
nanostructures was stirred for about 1 h. After
dispersing in an ultrasonic bath for 15 min, the solution
was stirred for 2 h in the dark to get absorption
equilibrium between the catalysts and the solution and
then it was exposed to irradiation. Samples (5.0 mL)
were collected before and at regular intervals with the
degradation being monitored by measuring the
absorbance using UVVis spectrophotometer (Perkin
35
Elmer). The absorbance of AO was followed at 491 nm
wavelength.


1. ZnO-TiO2 Core shell Nanostructures
The size and morphology of the core/shell nanostructures
were analyzed and it was found that they exhibited a
well-defined spherical morphology with an average size
about 5-10 nm for pure TiO2 and 40-50 nm for ZnO
nanoparticles. ZnO/TiO2 core shells were obtained with
three different shell thicknesses as shown in TEM images
(Fig. 1 (a) (c)). These nanostructures have interfaces
and thus exhibited a significant feature of the core / shell
structure. The thickness of the outer shell is in the range
of ~ 2-3 nm for ZnO/TiO2-1, ~ 3-4 nm for ZnO/TiO2-2
and ~ 5-6 nm for ZnO/TiO2-3, respectively. From the
magnified TEM image, we were able to see that TiO2
shell layer thicknesses are well distributed on the surface
of ZnO nanoparticles. XRD patterns confirmed the single
phase pure ZnO and TiO2 nanoparticles. All the
diffraction peaks can be indexed as the hexagonal
wurtzite phase (Pattern ZnO) of ZnO structure (JCPDS
standard card no. 36-1451). In the case of TiO2 (Pattern
TiO2), the peaks (101) and (103) are characteristic lines
of the Anatase phase (JCPDS card no. 21-1272). No
impurity peaks were detected. Patterns (ZnO/TiO2 -1),
(ZnO/TiO2 -2) and (ZnO/TiO2 -3) belonged to the
prepared ZnO/TiO2 core/shell nanostructures obtained by
adding different concentrations of TTIP via a wet
chemical route. The peak intensities increased with shell
thickness. Zeta potential variation of ZnO and TiO2 gel
was measured for different pH values.

Figure1 (a) (c) Core shells of ZnO/TiO2, (d) XRD
patterns of ZnO/TiO2 Core shells, and (e) Photocatalytic
degradation of AO for different irradiations and
efficiency data

It was observed that the surface charges are the key
factor for electrostatic interaction and subsequent core
shell formation. Our preliminary studies showed that
there should be a significant difference in the surface
charges between the surface of the core and shell solution
in order to get the core-shell nanostructures. In the
present work, at a pH value of 3, the surface potential of
ZnO and TiO2 are 3.14 mV and 27.2 mV respectively.
While we combine these solutions, potential interaction
and nullification resulted in the formation of a layer on
the core. The shell thickness variation also depends on
the core shell initial materials ratio and temperature in
addition to the pH.
The photocatalytic degradation of AO with ZnO/TiO2
core shells is shown in Fig 1 (e). Changes in the
absorption spectra of AO as a function of irradiation time
in the presence of pure and ZnO-TiO2 core/shell
nanostructures were presented. It has been observed that
irradiation of aqueous suspension of AO in the presence
of ZnO/TiO2 nanoparticles leads to a decrease in
absorption intensity. It can be seen that the maximum
absorption at 491 nm gradually decreases with the
irradiation time and AO was found to disappear almost
completely after 120 min which indicated that the AO
dye has almost completely degraded. It should be noted
that a 96% to 100% degradation was observed within
120 min of irradiation time which is much shorter
compared to the degradation of AO with pure ZnO or
with pure TiO2 nanomaterials. The optimal TiO2 shell
thickness to reach the maximum photocatalytic activity
in the ZnO/TiO2 core/shell nanostructures is around
6 nm.
Under solar-light irradiation, photogenerated electrons
pass from the conduction band of TiO2 to the
corresponding band of ZnO and hole transfer occurs
from the valence band of ZnO to TiO2. The simultaneous
transfer of electrons and holes in the ZnO/ TiO2 system
should increase both the yield and the lifetime of charge
carriers. The photogenerated electrons were captured by
the adsorbed oxygen molecules and the holes were
trapped by the surface hydroxyl, both resulting in the
formation of high oxidative hydroxyl radical species
(OH) which show the poor selectivity for the attack of
dye molecules. Thus, the photocatalysis efficiency is
significantly enhanced
[4]
.

2. ZnO-MoO3 core shell Nanostructures
ZnO/MoO3 core shell nanoparticulates have been
synthesized by a wet chemical route at room
temperature and the shell thickness of MoO3 can be
controlled by changing the ratio of MoO3 precursors
from 0.5-2 M%. Well defined spherical morphology of
the ZnO particles with three different MoO3 shell
thickness were imaged by HRTEM (Fig. 2 (a) (c)).
But not much variation was seen in the X-ray
36
diffraction peaks owing to the small percentage of
MoO3 concentration.

Figure 2 (a) (c). Core shells of ZnO/MoO3, (d) XRD
patterns of ZnO/MoO3 Core shells, and (e) Photocatalytic
degradation of AO for different irradiations and efficiency
data.

The photocatalytic degradation of AO was studied
using fabricated particles and UV irradiations. The
photocatalytic activity of the AO is also attributed to the
synergistic effect caused by the combinations of MoO3
on ZnO surfaces. During the UV irradiation process, the
ZnO species captured electrons and carried them to
MoO3 species to reduce Mo
6+
to Mo
5+
and Mo
4+ [5]
.
The capability of Mo
6+
capturing electrons is enhanced
by ZnO species which leads to a higher catalytic
activity. The increases in the redox potential and
synergistic effect of ZnO/MoO3 are the major factors
for the degradation of organic dye molecules.
Moreover, heterostructured core/shell ZnO/MoO3
nanostructures are insoluble in water and could be
separated easily.
3. V2O5-TiO2 one dimensional (1D) ore shell
Nanostructures
Nanorods (1D) pure vanadium penta-oxide (V2O5) and
1D core shells of V2O5/TiO2 were fabricated using a
hydrothermal technique and hydrothermal- sol-gel
approaches, respectively. FESEM and HRTEM images
show the one dimensional V2O5/TiO2 core/shell
nanostructures (Fig. 3 (a) (c)). By changing the
process variables, it was possible to obtain long
platelets of V2O5. TiO2 was coated on V2O5 using a
simple process. X-ray diffraction peaks. (Fig.3d). Both
V2O5 and V2O5/TiO2 photocatalyst have n-type
semiconductors and also have a higher UV absorption
efficiency than that for visible light. The absorption of
visible light on V2O5/TiO2 is higher than that on pure
V2O5. Figure 3 (e) shows the photocatalytic spectrum,
in which there was no degradation of organic dye for
pure V2O5 nanorods. While we used the core shell of
V2O5/TiO2, almost 40% degradation occurred within 20
min and after that there was a slow degradation with
time. Further experiments are required with different
shell thicknesses to elucidate the role of shell

Figure 3 (a) (c). Core shells of ZnO/MoO3, (d) XRD
patterns of V2O5/TiO2 Core shells and (e) Photocatalytic
degradation of AO for different irradiations and
efficiency data,

thickness on the degradation. During the UV irradiation
process, the TiO2 species captured electrons and carried
them to V2O5 species to reduce V
5+
to V
4+
. The
capability of V
5+
capturing electrons is enhanced by the
influence of TiO2 species, leading to higher catalytic
activity. Owing to their strong oxidizing power, holes
quickly react with adsorbed water molecules to produce
hydroxyl radicals (-OH), which in turn oxidize organic
pollutants in the vicinity.

CONCLUSION
This paper mainly highlights our latest work on core
shell nanostructuring of metal oxide semiconductor
materials. Solution-based routes with simple three steps
were used to fabricate the core-shell nanostructures.
These core shell nanostructures have been demonstrated
to have excellent photocatalytic degradation of organic
dyes under UV and solar radiations.
REFERENCE
1. S. Karele, S. W. Gosavi, J. Urban, S. K. Kularni,
Curr. Sci. 91 (2006) 1038
2. R. G. Chaudhuuri, S. Paria, Chem. Rev. 112 (2012)
2373
3. C. M. Ma, Y. Ku, Y.C. Chou, F.T. Jeng, J. Environ.
Eng. Manage. 18 (2008) 363
4. R. Ajay Rakkesh, S. Balakumar, Unpublished work
5. J. Huang, X. Wang, S. Li, Y. Wang, 257 (2010) 116

37
Studies on Melt-quenched AgInSbTe System
C. Rangasami, Mahaveer K Jain and S. Kasiviswanathan
Department of Physics, Indian Institute of Technology Madras, Chennai-36, Email: kkaumaran@gmail.com
Abstract. Phase homogeneity and crystal structure of melt-quenched AgInSbTe system have been analyzed using X-ray
diffraction (XRD) and Raman spectroscopy. Rietveld refinement of crystal structure of Ag4In12Sb56Te28 has revealed the
formation of AgIn3Te5, Sb8Te3 and Sb phases respectively with P-type tetragonal ( 42 P c ), 11R ( 3 R m) and A7 ( 3 R m)
structures. Addition of suitable amount of Te to Ag4In12Sb56Te28 yielded Ag3.54In10.62Sb49.56Te36.28, alloy with AgIn3Te5
and Sb8Te3 phases. Optical micrographs of surface of the samples have shown the existence of three kinds of regions
(AgIn3Te5 rich, Sb8Te3 rich and Sb rich regions) with different reflectivity. Presence of multiphase and effect of laser-
sample interaction at these regions have been investigated using Raman spectroscopy. Analysis of Raman spectra has
revealed that the regions with more content of AgIn3Te5 exhibit amorphous phase during laser-sample interaction.
Keywords: AgInSbTe, Rietveld refinement, Raman spectroscopy, Laser-sample interaction.
PACS: 61.66.Dk, 64.70.Kd, 64.70. Kg.
INTRODUCTION
At room temperature, some materials exhibit
amorphous phase even though they can have
thermodynamically stable crystalline phase. Materials
of this kind with a capability of fast switching between
amorphous and crystalline phases with unique optical
and electrical properties are called phase change
memory materials (PCMMs). These are excellent
active layer materials in rewritable optical data storage
media such as digital versatile disks and Blue-ray
disks, and in phase change random access memory [1].
GeSbTe based ternary and AgInSbTe based quaternary
systems are recognized as potential PCMMs for
optical and electronic storage media applications [1].
Among these, AgInSbTe alloys possess certain unique
characteristics: growth-dominated crystallization, low
melting point, large crystalline or amorphous phase
stability at room temperature and therefore, are widely
used in optical data storage. One such example, where
these device properties have been optimized, is
Ag3.5In3.8Sb75.0Te17.7 [1]. AgInSbTe alloys, depending
on the composition, crystallize in single phase or in
multiple phases. For example, Ag5In6Sb59Te30 and
Ag3.4In3.7Sb76.4Te16.5 have shown single phase, but with
different crystal structures (hexagonal and A7
structures) whereas alloys with higher Ag/In content,
like Ag8In13Sb49Te30, are found to be heterogeneous.
There appears to be no correlation between the starting
composition and the segregated phases. For instance,
Ag8In13Sb49Te30 showed AgInTe2, AgSbTe2 and Sb

phases, whereas AgTe, InTe, InSb and Sb2Te3 phases
have been reported for Ag8In8Te46Sb38. The interest
here is to investigate the phase and crystal structure of
some AgInSbTe alloys with compositions similar to
those exhibiting heterogeneity [2] so that insights into
the nature of the segregated phases can be gained.
Ag4In12Sb56Te28 and Ag3.54In10.62Sb49.56Te36.28 alloys
were synthesized by melt-quench method. Powder
diffraction data were recorded (2 = 10 to 130 and
step size 0.017) using PANalytical (X'Pert PRO)
XRD unit with Cu-K radiation. Rietveld refinement
of crystal structure was carried out using a widely used
software GSAS. Raman measurements were carried
out using a Horiba Jobin Yvon, model HR800 UV
Raman microscope equipped with a grating consist of
1800 grooves/mm in backscattering geometry. Raman
spectra were recorded using an Ar-ion laser beam of
power of 0.5 mW, focused to a spot size of ~2 m.
Initial analysis of XRD data of Ag4In12Sb56Te28
alloy revealed the presence of AgIn3Te5, Sb8Te3 and
Sb phases. Rietveld refinement of crystal structure of
Ag4In12Sb56Te28 was carried out based on the space
groups 42 P c and 3 . R m Results of refinement (Rwp=
6.41%) along with XRD data are shown in Fig. 1a,
which are congruent with the results drawn from the
AIP Conf. Proc. 1512, 38-39 (2013); doi: 10.1063/1.4790899
38
initial analysis. The structures and lattice parameters of
the identified phases were verified with the reported
[3] and JCPDS data. Addition of suitable amount of
elemental Te yielded Ag3.54In10.62Sb49.56Te36.28 which is
expected to have AgIn3Te5 and Sb8Te3 phases alone.
Results of crystal structure refinement (Rwp= 7.59%)
along with XRD data of Ag3.54In10.62Sb49.56Te36.28 is
shown in Fig. 1b. The above observations revealed that
elemental Sb has been reformed into Sb8Te3 after
addition of excess Te, which can be verified with the
reflections at 2T = 23.706, 40.128 and 41.930 in the
XRD data (please refer insets given in Fig. 1a and 1b).
FIGURE 1. Results of Rietveld refinement along with XRD
data of (a) Ag4In12Sb56Te28 & (b) Ag3.54In10.62Sb49.56Te36.28.
The insets show the XRD data on an expanded scale (2 =
23 to 26 and 38 to 44).

Optical micrograph of Ag4In12Sb56Te28 (Fig. 2a)
shows the presence of three kinds of regions (marked
as x, y and z) with different optical reflectivities.
Raman spectra were recorded at these regions in order
to comprehend the phases formed and to understand
the effect of laser-sample interaction. Laser (488 nm)
beam of powers of 0.5 mW and 20 mW were used to
acquire information and to introduce the changes on
the sample surface respectively. A constant integration
time of 200 s was used to record the spectra before and
after interaction whereas 50 s was used to record the
spectra during interaction. All three measurements
(before, during and after interaction) were performed
alternately on the same spot. Raman spectra of as-
formed Ag4In12Sb56Te28 recorded at the regions x, y
and z are shown in Fig. 2b to 2d. Deconvolution of the
Raman spectra yielded peaks at 125.8, 132.2, 142.2,
151.2 and 185.4 cm
-1
for the region x, 125.6, 132.8,
142.6, 151.4 and 156.6 cm
-1
for the region y and 125.6,
132.3, 142.1 and 156.0 cm
-1
for the region z. These
peaks represent the phases AgIn3Te5, Sb8Te3 and Sb.
The highest intensity peak at 125.1 cm
-1
(A1 mode of
AgIn3Te5) suggest that the content of AgIn3Te5 is high
in the region x. Similarly, the highest intensity peaks at
151.2 and 156.6 cm
-1
(A1g modes of Sb and Sb8Te3)
observed in the spectra recorded from the regions y
and z suggested that contents of Sb and Sb8Te3 are
large in those regions, respectively. Raman spectrum
recorded at the region x during interaction shows a
featureless broad spectrum as shown in Fig. 3a. The
broad spectrum exhibited by the sample reveals that
the region with more content of AgIn3Te5 has become
amorphous locally during the laser-sample interaction.

FIGURE 2. (a) Micrograph of Ag4In12Sb56Te28. Raman
spectra of as-formed Ag4In12Sb56Te28 acquired at regions x
(panel b), y (panel c) and z (panel d).

The peaks observed in the Raman spectrum
recorded after interaction (Fig. 3b) reveals that the
region under investigation (x) is re-crystallized locally.
On the other hand, the spectra recorded at the region y
during and after interaction (Fig. 3c) exhibit peaks
correspond to oxide phases such as Sb2O3, in addition
to the initial phases (i.e. region y exhibits crystalline
phase always). Similarly, the Raman spectra recorded
from the region z was found to exhibit same feature as
that of y. The above observations were found to be
true in the case of Ag3.54In10.62Sb49.56Te36.28 also.

FIGURE 3. Raman spectra of Ag4In12Sb56Te28 acquired at
region x during (panel a) and after (panel b) laser-sample
interaction. Raman spectra recorded at region y after (panel
c) laser-sample interaction.

The above results have shown that regions with
large phase fraction of AgIn3Te5 become amorphous
during laser-sample interaction, but the starting phases
remain nearly same after the interaction. Regions with
larger amount of Sb and Sb8Te3 phases have shown
significant growth of D-Sb2O3 during and after laser-
sample interaction. These observations have been
explained based on the maximum temperature rise at
different regions during laser-sample interaction.
REFERENCES
1. Siegrist, T., P. Merkelbach, and M. Wuttig, Annu.
Rev.Condens.Matter Phys., 3, 11.111.23 (2012).
2. Her, Y.C., H. Chen, and Y.S. Hsu, J. Appl. Phys., 93,
10097-10103 (2003).
3. Kifune, K., Y. Kubota, T. Matsunga, and N. Yamada, Acta
Crystallogr. Sec. B, 61, 492-497 (2005).
23 24 25 26

20 40 60 80 100 120
b a

20 40 60 80 100 120
Tdeg Tdeg

I
n
t
e
n
s
i
t
y

(
a
.
u
.
)
23 24 25 26

38 40 42 44

38 40 42 44

100 150 200 250
Raman shift (cm
-1
)
I
n
t
e
n
s
i
t
y

(
a
.
u
.
)
(d)
100 150 200 250
I
n
t
e
n
s
i
t
y

(
a
.
u
.
)
Raman shift (cm
-1
)
(b)
100 150 200 250
I
n
t
e
n
s
i
t
y

(
a
.
u
.
)
Raman shift (cm
-1
)
(c)
(a)
100 200 300
I
n
t
e
n
s
i
t
y

(
a
.
u
.
)
Raman shift (cm
-1
)

(c)
Sb
2
O
3
100 200 300
Raman shift (cm
-1
)
I
n
t
e
n
s
i
t
y

(
a
.
u
.
)
(a)
100 200 300
I
n
t
e
n
s
i
t
y

(
a
.
u
.
)

Raman shift (cm
-1
)
(b)
39

High-pressure Electrical Resistivity Studies on FeSe
2
and
FeTe
2

G.Parthasarathy
1
, D.K. Sharma
2
, Y.K. Sharma
2
and Usha Chandra
2

1
CSIR-National Geophysical Research Institute, Hyderabad- 500007, India (gpngri@rediffmail.com)
2
Department of Physics, University of Rajasthan , Jaipur- 302004, India

Abstract. We report here for the first time the pressure dependence of the electrical resistivity of ferroselite (FeSe
2
)
and frohbergite FeTe
2
up to 8 GPa. The synthetic ferroselite shows a pressure induced marcasite-to- NiAs type
structural phase transition at 6.8 GPa and frohbergite shows the transition at 5.7 GPa. The transition was observed
with a discontinuous resistivity decrease by 0.9 times. We also present here the XRD results on the FeSe
2
and FeTe
2
.
The relevance of the phase transition to Martian mineral chemistry is discussed.

Keywords: High-pressure ; marcasite; mineral physics, phase transitions, chalcogenides.

PACS: 64.70kg;64.70K; 91.60Hg;91.60Gf;72.80.

INTRODUCTION

The mineral ferroselite (FeSe
2
) is known to form
in the vicinity of oxidizing sulfide and uranium
deposits. Under reducing conditions, elemental Se
either is incorporated within pyrite or forms the
ferroselite (FeSe
2
).The minerals ferroselite and
frohbergite FeTe
2
are found as accessory minerals
in uranium deposits [1]. Studies on the high-
pressure phase stability of Iron chalcogenides at
mantle pressures are very relevant to understand the
role of chalcogens in mineral chemistry of the
Martian Core and subsurface geological processes
[2]. In this work we report for the first time the
high-pressure electrical resistivity measurements on
the synthetic ferroselite FeSe
2
and frohbergite
FeTe
2
. Both ferroselite and frohbergite have the
marcasite type structures with orthorhombic unit
cell with Pnnm space group. To the best of our
knowledge there are no previous report on the high-
pressure electrical resistivity studies on ferroselite
FeSe
2
and frohbergite FeTe
2
.
.

EXPERIMENTAL METHODS

High purity ( 99.999%) elements were
weighed in stoichiometric proportion
corresponding to FeSe
2
and FeTe
2
compositions of
the alloys and were sealed
under vacuum (10
-2
Torr) in quartz ampoule. The
ampoules were kept in Kanthal wire wound
resistive furnace. Initially the temperature was
slowly raised from 300K to 1273K in the time
interval of about 30 hours to ensure solid state
diffusion of Se and Te. The temperature was fixed
at 1273K for 30 hours which ensured the complete
melting and then the ampoules were quenched into
ice water. The furnace temperature was controlled
by a temperature controller ( within 10K). The
black ingot , thus, obtained was crushed into fine
powder and put again into evacuated quartz
ampoules and were annealed at 873K for two
weeks and quenched into water. The annealed
ingots were crushed into fine powder using agate
mortar and pestal in methanol and were dried at
350K. X-ray powder diffraction patterns were
recorded at 300K for these specimens using a
Phillips 1840 model diffractometer (operated at 30
kV and 30 mA) by varying the 2 in the step of
0.02
o
from 10
o
to 70
o
. XRD data were analyzed
using a standard program.
High-pressure electrical resistivity
measurements were carried out in an opposed anvil
cell with tungsten carbide anvils, with steatite as
pressure transmitting medium. The calibration and
methodology of the high-pressure four probe
electrical resistivity measurements were discussed
elsewhere [3-5].
Results and Discussions

Powder X-ray diffraction patterns show all the
AIP Conf. Proc. 1512, 40-41 (2013); doi: 10.1063/1.4790900
40
major reflections corresponding to the crystal
structure with orthorhombic marcasite phase , with
unit cell parameters were determined to be a=
0.479(8)nm; b=0.578(5)nm; c=0.358(5) nm for
FeSe
2

and a= 0.526(5)nm; b=0.626(6)nm; c= 0.386(8)nm
for FeTe
2
. The conductivity activation energy for
electrical conduction for FeSe
2
is found to vary
from 0.50 to 0.45 eV in the temperature range 300
to 400 K for FeSe
2
and 0.35 eV for FeTe
2
in the
temperature range 300 to 400K. Figure-1 shows the
pressure dependence of the normalized electrical
resistivity of FeSe
2
and FeTe
2
up to 8 GPa at room
temperature. It is well known that pure Te shows
the pressure induced insulator-metal transition at
4.0 GPa [6,7]. The high-pressure phase was
determined to be monoclinic and pure iron shows
the phase transition from bcc to hcp phase at 13GPa
with the sharp electrical resistivity increase at the
transition pressure [8]. In case of Te it is both
structural and electronic phase transition at 4GPa
[7]. Our earlier study on CrSb
2
demonstrated a
pressure induced marcasite to pyrite transition at
6.8GPa. Since FeSe
2
and FeTe
2
have the marcasite
structure at room temperature, the observed phase
transition is interpreted as pressure induced
structural phase transition from Marcasite [9] to
thermodynamically stable phase NiAs type phase
for dichalcogenides. In order to establish the
insulator to metal transition [10], data on
temperature dependence of the electrical resistivity
at different pressures are needed and are under
progress.

FIGURE 1. Pressure dependence of the normalized
electrical resistivity . R
0
is the value of the room
temperature resistivity.
Kumar et al. have studied high-pressure
behaviour of FeSe sample and found pressure
induced enhancement in superconductivity due to a
pressure-induced distortion of the low-temperature
Cmma phase at around 1.6GPa and the appearance
of a high-pressure Pbnm phase at 9 GPa [11].
However, there are no previous reports on the high-
pressure behaviour of FeSe
2
.
Earlier high-pressure studies on pyrite FeS
2

predicted the pressure-induced metallization at
about 14-30 GPa[12]. Mechanical alloying by ball
milling induced a phase transition of FeSe
2
from
marcasite-to-NiAs type, for the milling time of 52
hours [13]. However, further EXAFS studies do not
reproduce the phase transition in the FeSe
2
-FeSe
system up to 19 GPa, but the pressure induced
disorder-order transition as a function of milling
time [14]. The Pauling electronegativity of oxygen
is 3.44, where as that of S is 2.58, Se is 2.55, and
Te is 2.1. Hence the phase transition pressure
should decrease from Selenide to telluride, as
observed in the present study (Fig.1). This work
has implications to the core of the Mars, as it has
been inferred that the core of the Mars is very rich
in Iron-Nickel-chalcogenides. Further work on
high-pressure Mssbauer spectroscopy and XRD to
understand the nature of the phase transition in iron
dichalcogenides are under progress.

ACKNOWLEDGMENTS

The authors thank CSIR, ISRO, PLANEX for
funding the research. We are thankful to Professor
Mrinal Sen , Director, CSIR-NGRI for his very
kind encouragements and support. GP thanks
Professor Charles Prewitt , Geophysical Laboratory
, CIW, USA for suggesting the marcasite problem.

REFERENCES

1. D.J. Vaughan Review Mineralogy and Geochem 61,
1-5 (2006).
2. P.L. King and S.M. Mclennan, Elements, 6, 107-112
(2010)
3. G. Parthasarathy J.Appl Geophysics, 58, 321-329
(2006).
4. G. Parthasarathy. Mater Lett 61, 4329-4331 (2007).
5. G. Parthasarathy. Am Mineralogist 96, 860-863
(2011).
6. G. Parthasarathy and W.B. Holzapfel. Physical Rev
B37, 8499-8501(1988).
7. G. Parthasarathy, K. J. Rao and E.S.R. Gopal. Solid
State Commun. 52, 867 -871 (1984).
8. U.Chandra, et al. Am Mineralogist. 95, 870-875
(2010)
9. U.Chandra, et al. Phil Mag Lett 83, 273-279 (2003)
10 G. Parthasarathy and E.S.R. Gopal. Bull Mater. Sci 7,
271-302 (1985).
11. J. Kumar et al. J. Phys. Chem. B 114, 12597-606
(2010)
12. P. Cervantes et al. J. Phys. Chem. Solids. 63, 1927-
1933 (2002).
13. C.E.M. Campos et al. Solid State Commun. 128, 179-
182 (2002).
14 CEM Campos et al. J.Phys. Condensed Matter 16,
8485-8490 (2004).

41
Investigation of Dielectric and Structural Behaviour of Lead
free (Ba
1-x
Ca
x
)(Zr
0.05
Ti
0.95
)O
3
Ceramics
Kamal Jain
1
, Gurvinderjit Singh
2
, G. K. Upadhyaya
1
and V. S. Tiwari
2

1
School of Studies in Physics, Vikram University, Ujjain
2
Laser Materials Development & Devices Division
Raja Ramanna Centre for Advanced Technology, Indore-452013
Email: jainrupam1987@gmail.com
Abstract. The dielectric and structural behaviour of calcium doped Ba(Zr
0.05
Ti
0.95
)O
3
i.e (Ba
1-x
Ca
x
)(Zr
0.05
Ti
0.95
)O
3
piezoelectric ceramic have been investigated. The dielectric measurements show that TO and RO transition
temperatures decreasing with increase in Ca
2+
content, while CT temperature remains nearly same. The dielectric constant
and piezoelectric coefficients show an anomaly near x=0.08, attributed to the presence of phase co-existence at this
composition.
Keywords: Lead free materials, Barium titanate, Piezoelectric coefficients
PACS: 77.65 -j, 77.84 -s, 61.05cp

INTRODUCTION
Barium titanate (BaTiO
3
) is one of the most
widely studied lead-free piezoelectric material [1]. It
shows polymorphic phase transitions. From high
temperature cubic phase, it transforms to a tetragonal
(CT) phase at 405K, to an orthorhombic phase
(TO) at 273K, and finally to a rhombohedral phase
(OR) at 200K. A common approach to generate high
piezoelectricity in BaTiO
3
is to shift the TO phase
transition boundary near the room temperature by
adding couple of dopants. It is known that the
addition of Zr
4+
at titanium (Ti
4+
) site shifts the TO
and OR phase transition temperatures towards high
temperature side, while lowering the CT transition
temperature [1]. Thus, by varying the amount of Zr
4+
it
is possible to alter the TO transition temperature
with improved piezoelectric properties.
Recently, Yu et al [2] have studied the effect
of Zr
4+
incorporation on dielectric and piezoelectric
properties of BaTiO
3
. They observed optimum
properties for 5mol% Zr
4+
doped BaTiO
3
i.e.
Ba(Zr
0.05
Ti
0.95
)O
3
(BZT). For this composition the
TO phase transition temperature is 30K above the
room temperature (300K). Therefore, further
improvement in the properties is possible by shifting
the TO phase transition temperatures near 300K.
Generally, calcium (Ca
2+
)

doping is used to lower the
TO transition temperature without affecting the
Curie temperature. Li et al [3] have found that the
piezoelectric properties of this composition i.e.
Ba(Zr
0.05
Ti
0.95
)O
3
can further be improved by doping
with calcium (Ca
2+
) and it is highest for 8mol% of
doping. But their study lack of detail analysis of
dielectric and structural behaviour. These
investigations will established a correlation between
structure and the piezoelectric properties.
EXPERIMENTAL
The (Ba
1-x
Ca
x
)(Zr
0.05
Ti
0.95
)O
3
ceramics with
x =0.03, 0.05, 0.08, 0.10, 0.12 and 0.15 were prepared
by conventional solid state reaction technique. The
stoichometric amount of BaCO
3
, CaCO
3
, ZrO
2
and
TiO
2
were ball-milled with zirconia balls in ethanol for
10hours. The dried slurry was then calcined at 1350
o
C
(6hours). Calcined powders were compacted in the
form of disks of diameter 15 mm and thickness 1-2
mm. These disks were sintered, in ambient atmosphere,
at 1500
o
C for 10 hours. The density of the sintered
samples was measured by liquid displacement method
and found to be ~95% of the theoretical values. The
sintered specimens were electroded and then subjected
to dielectric measurements at different frequencies in
the temperature range of -80 to 140
o
C using HP-4194A
impedance analyser. The room temperature x-ray
diffraction was carried out using rotating anode
(Rigaku-geigerflex) power x-ray diffractometer. The
samples were also poled at 130
o
C under an electric
field of 6kV/cm to measure d
33
values using Piezotest
make (PM-200) d
33
meter.
RESULTS and DISCUSSION
AIP Conf. Proc. 1512, 42-43 (2013); doi: 10.1063/1.4790901
42
150
200
250
0.02 0.04 0.06 0.08 0.10 0.12 0.14 0.16
60
75
(b)
-
d
3
1
(
p
m
/V
)
d
3
3
(
p
m
/V
)
x
82.5 84.0 85.5
(222)
2T
44.5 45.0 45.5 46.0
2T
0.03
K
D
0.05
0.08
0.10
0.12
0.15
(200)
(b)
Fig.1a shows the powder x-ray diffraction of
(Ba
1-x
Ca
x
)(Zr
0.05
Ti
0.95
)O
3
. The x-ray diffraction patterns
revealed a single perovskite phase formation with no
signature of impurity phase in any of the compositions.
The data was indexed for cubic perovskite as observed
in paraelectric phase. The x-ray diffraction pattern of
(111) and (200) reflections is shown in Fig.1b. It is
evident from figure that for x=0.03 and 0.05 the (200)
reflections are broad but two distinct peaks having
almost equal intensity are present. This suggests the
existence of orthorhombic phase with lattice
parameters a b c in both the compositions. The
(200) diffraction peak splits into (002) and (200)/(020)
with intensity ratio 1:2 for compositions higher than x
0.08, indicating tetragonal structure. On the other
hand, the (222) reflections show a diffuse hump at
lower Tside for x=0.05 and 0.08 compositions,
indicating presence of mixed crystallographic phases as
observed near MPB. However, for x=0.03, 0.10, 0.12
and 0.15 it is nearly singlet with asymmetric
broadening towards higher angle side. This broadening
is due to K
D
contribution, marked by arrow in the
figure. The x-ray line profile analysis reveals that there
is an orthorhombic-to-tetragonal crossover in
(Ba
1-x
Ca
x
) (Zr
0.05
Ti
0.95
)O
3
with phase co-existence near
x=0.08.

Fig.1 (a)Powder x-ray diffraction & (b) Evaluation of x-ray
diffraction profile for (200) and (222) reflection of (Ba
1-
x
Ca
x
)(Zr
0.05
Ti
0.95
)O
3
ceramics

Fig. 2a&b show the variation of room
temperature dielectric constantH
RT
, d
33
and d
31
. It is
evident from the figure that H
RT
, d
33
and

d
31
first

increase with 'x' and attain their maximum at x =0.08.
Beyond this a gradual decrease in H
RT
, d
33
and d
31
values is observed. Clearly, an anomaly in their values

Fig.2 Variation of (a) H
RT
and (b) d
33
, d
31
with 'x'
is observed near x=0.08. The value of H
RT
increases
from 1830 for x=0.03 to 2320 for x=0.08.

The phase

transition temperatures, measured
from peak position of dielectric constant during
cooling, from cubic-to-tetragonal (T
CT
), tetragonal-to-
orthorhombic (T
TO
) and orthorhombic-to-
rhombohedral (T
OR
) are summarized in Fig.3. It is
seen from the figure that there is very weak shift in the
temperature of T
CT
transition towards higher
temperature side with increase in the calcium content.
On the other hand, T
TO
and T
OR
decreases
monotonically with increase in calcium content. The
rate of decrease of T
TO
and T
OR
is much sharper
than decrease in T
CT
. It is clear from the figure that
T
TO
decreases from 53
o
C for x=0.0 to 2
o
C for
x=0.12. When x=0.08 the T
TO
phase transition
temperature (19
o
C) locates near room temperature
(27
o
C), such that two phase co-existence can exists as
identified by XRD analysis.

Fig. 3 Variation of T
CT
, T
TO
and T
OR
with 'x'
CONCLUSIONS
Based on above measurements, it can be realized
that maximum in dielectric an piezoelectric properties
for (Ba
1-x
Ca
x
) (Zr
0.05
Ti
0.95
)O
3
is caused by shifting the
polymorphic phase transition (TO) close to room
temperature. Near polymorphic phase transition, phase
co-existence occurs and the energy barrier of two
phases are very close to each other making polarization
jump easily from one state to other on application
external electric field.

REFERENCES
1. B. Jaffe, Piezoelectric Ceramics, Academic Press,
London (1971).
2. Z. Yu, C. Ang, R. Guo, and A. S. Bhalla, J. Appl. Phys., 92,
1489(2002).
3. W. Li, Z. Xu, R. Chu, P. Fu and G. Zang, J. Am. Ceram.
Soc., 93 (2010) 2942.
4. B. Noheda, D. E. Cox, G. Shirane, J. Gao and Z. G. Ye,
Phys. Rev. B, 66, 054104 (2002).
5. L. Mitoseriu, P. M. Vilarinho and J. L. Baptista, Appl. Phys.
Lett., 80, 4422 (2002).
20 30 40 50 60 70 80 90
2T
I
n
t
e
n
s
i
t
y

(
a
r
b
.

u
n
i
t
s
)
0.03
0.05
0.08
0.10
0.12
0. 15
(1
1
0
)
(1
1
1
)
(2
1
0
) (2
1
1
)
(2
2
0
)
(2
0
0
)
(3
1
1
)
(2
2
2
)
(3
1
0
)
(3
0
0
)
(2
2
1
) (1
0
0
)
(a)
0.03 0.06 0.09 0.12 0.15
1800
2000
2200
2400
H
' R
T

x
(a)
0.00 0.03 0.06 0.09 0.12 0.15
-40
0
40
80
120
Rhom
bohedral
O
rthorhom
bic
Tetragonal
x
P
h
a
s
e

T
r
a
n
s
i
t
i
o
n

T
e
m
p
e
r
a
t
u
r
e

T
C

T
T
T

O
T
O

R
Cubic
43
Influence of Anthracene Doping on the Order-Disorder
Phase Transition in Phenanthrene

Rajul Ranjan Choudhury, R. Chitra, Lata Panicker and V. B. Jayakrishnan

Solid State Physics Division, Bhabha Atomic Research Center, Trombay Mumbai,400085
Email:rajul@barc.gov.in

Abstract. A comparison between Anthracene and Phenanthrene structures demonstrates how molecular shape and molecular
packing in the crystal could lead to the presence or absence of large amplitude molecular movement within the crystals.
Anthracene doping in Phenanthrene crystals results in an expansion of the unit cell, hence the steric constrain on molecular
rotation is eased out with the increase in the dopent concentration. As a result Phenanthrene molecules in doped crystallites can
reorient more freely at room temperature, hence the disordered phase of Phenanthrene crystal is stabilized at room temperature it
self.
Keywords: molecular shape, molecular packing, order- disorder phase change.
PACS: 64.60.Cn, 64.70.kt
INTRODUCTION
Phenanthrene (C14H10) is a polycyclic benzenoid
hydrocarbon with three hexagons; it is isomeric to
Anthracene (Figure-1). Phenanthrene crystals undergo
an order-disorder structural phase transition at 72C
about 27C before melting [1], where as no such
transition was observed in Anthracene right up to
melting. The structural investigation of the phase
transition [2] in Phenanthrene crystals has revealed
that in the temperature range 72C to 99C
Phenanthrene crystal behaves like an orientationally
disordered crystal with two possible molecular
positions within the cell. In order to understand the
fundamental mechanism of the phase transition we had
modeled the molecular movement within the
Phenanthrene crystal and estimated the rotational
potential energy surface for a Phenanthrene molecule
as it undergoes this flip-flop motion [3]. Situation in
Phenanthrene crystal was explained by a model where
the molecules exhibit large amplitude librations having
been trapped in the potential wells. Fluctuations in the
orientation of the neighbouring molecules result in
changes in the shape of the potential well and
consequently giving rise to angular motions of
molecules with large amplitude.
Under ambient conditions Phenanthrene crystallizes
into a noncentrosymmtric structure with space group
P21, where as Anthracene crystallizes into a
centrosymmetric P21/n structure. This difference in
crystal symmetry of these two structural isomers in
mainly due to the difference in the molecular
symmetries of the two molecules, Phenanthrene has a
molecular symmetry of mm2 where as Anthracene has
a molecular symmetry mmm. Molecule with higher
symmetry is expected to be more closely packed in the
crystalline phase than the one with a lower symmetry,
this fact is reflected in their melting points, melting
point for Phenanthrene crystals is 99C and that of
Anthracene is 218C, although the boiling point for
both Anthracene as well as Phenanthrene is the same
(340C) indicating that the strength of intermolecular
interactions is similar for the two. It has been reported
that Anthracene doping in Phenanthrene crystals has a
significant effect on the phase transition in
Phenanthrene [4]. We have analyzed the influence of
Anthracene doping on the structural phase transition in
Phenanthrene in the light of the proposed mechanism
of the structural phase transition.

Figure-1 Anthracene & Phenanthrene molecules

EXPERIMENT
Mixed crystals of Phenanthrene and Anthracene were
obtained from solutions of Phenanthrene and
Anthracene in toluene. Phenanthrene to Anthracene
ratio in the solutions were varied as following 1.0:0.0
AIP Conf. Proc. 1512, 44-45 (2013); doi: 10.1063/1.4790902
44
(sample-0), 0.9:0.1 (sample-1), 0.8:0.2 (sample-2),
0.7:0.3, (sample-3) 0.0:1.0 (sample-5). In order to
ascertain the existence of the order-disorder phase
transition DSC and X-ray powder diffraction
measurements were conducted on the polycrystalline
powder obtained from the slow evaporation of the
solutions under ambient conditions.

DISCUSSION
Table-1 lists some of the properties of Phenanthrene as
well as Anthracene crystals. Figure 1 illustrates that
the width of Phenanthrene molecule is more than that
of Anthracene; this is a result of the less symmetric
molecular shape of Phenanthrene. Gavezzoti [5] in his
analysis of packing in hydrocarbons had defined a self
packing coefficients Cself that gave an estimate of the
smoothness of the molecular envelope which plays a
decisive role in the close packing of the molecular
units in simple hydrocarbons. A molecule with high
symmetry usually has a higher value of Cself and a
more closed packed structure. Lower value of Cself for
Phenanthrene results from its less symmetric shape as
compared to Anthracene hence the Phenanthrene
molecules cannot be as closely packed as the
Anthracene molecule and the free space available in
Phenanthrene crystal allows the molecule to get
orientationally disordered where as lack of the free
space in Anthracene prevents such transition in
Anthracene.

Figure-2 X-ray and DSC patterns for Anthracene
doped Phenanthrene crystallites
Table-1 Comparison between Phenanthrene &
Anthracene
Phenanthrene Anthracene
Molecular formula: C14H10 Molecular formula: C14H10
Melting Point :99C Melting Point :218C
Boiling Point:340C Boiling Point:340C
Space Group: P21 Space Group: P21/n
Vmol 175.3
3
Vmol 175.3
3

a=8.441, b=6.140,
c=9.438
=97.96, VUC=484.4
3

a=8.552, b=6.016,
c=11.172
=124.6, VUC =473.2
3

Vfree=(VUC/Z)-Vmol=68.9
3
Vfree=(VUC/Z)-Vmol=61.3
3

Cself: 0.478 Cself:0.615
Packing Energy: -
97.48KJ/mol
Packing Energy: -
103.03KJ/mol
Melting point of Phenanthrene was
found to increase with Anthracene doping, the DSC
measurement gave the following values for the melting
points, Sample-0: 98.44C, Sample-1: 101.40C,
Sample-2: 107.79C and Smaple-3: 107.96C. Figure-
2 shows that the order-disorder phase transition in
Phenanthrene which occurred at 72C in pure sample
(Sample-0) shifted to a lower temperature 60.75C for
sample-1 which has small Anthracene doping where as
no clear-cut transition was observed in Sample-2 and
Sample-3 which have higher dopent levels. We have
obtained the unit cell parameters for the doped samples
(Table-2) using the Le Bail method for the
determination of unit-cell parameters from
polycrystalline diffraction data. One can see that
doping results in an expansion of the unit cell, hence
the steric constrain on molecular rotation is eased out
with the increase in the dopent concentration as a
result phenanthrene molecules in doped crystallites can
reorient more freely at room temperature. Gloistein et.
al. [4] have reported that for large dopent
concentration the disordered phase is stabilized at
room temperature, our DSC as well as X-ray
measurements concur with their results.

Table-2 Cell parameters for Anthracene doped
Phenanthrene crystallites
Sap a() b() c() () V(
3
)
Samp0 8.4446
(0.0081)
6.1414
(0.0005)
9.4333
(0.0087)
98.12
(0.03)
484.39
(0.90)
Samp1 8.4101
(0.0070)
6.1464
(0.0009)
9.4985
(0.0084)
98.38
(0.03)
485.74
(0.90)
Samp2 8.3840
(0.0198)
6.1418
(0.0010)
9.5512
(0.0215)
98.56
(0.08)
485.33
(2.3)
Samp3 8.3845
(0.0188)
6.1554
(0.0009)
9.6399
(0.0208)
98.80
(0.9)
491.61
(2.3)
REFERENCES
1. S. Matsumoto, Bull. Chem. Soc. Jpn. 40, 2749, (1967).
2. V. Petricek, I. Cisarova, L. Hummel, J. Kroupa, and B.
Brezina, Acta Cryst. B46, 830, (1990), .
3. R. R. Choudhury and R. Chitra, Phase Transitions.
DOI:10.1080/01411594.2012.683869
4. U. Gloistein, M. Epple, and H. K. Cammenga,
Zeitschrift Fur Physikalische Chemie, 214, 379, (2000).
5. A. Gavezzotti, Acta Cryst. B46, 275, (1990).
45
Study of Structural Phase Transition and Optical Properties
in BiFeO
3
-BiMnO
3
Thin Films
V. Annapu Reddy,
a
and R. Nath
b

Ferroelectric Materials and Devices Research Laboratory, Department of Physics, Indian Institute of Technology
Roorkee, Uttarakhand 247667, India
a
reddydph@iitr.ernet.in,
b
rnathfph@iitr.ernet.in
Abstract. BiFeO
3
and BiFeO
3
-BiMnO
3
films were prepared by spray pyrolysis technique and their structural and optical
properties were examined. The X-ray diffraction of these films shows that the rhombohedral structure of BFO film is
modified and reduced toward the monoclinic or tetrahedral structure at 10 at.% of BiMnO
3
with higher crystal
symmetry. The structural transition is in favour of reduced oxygen vacancies in BiFeO
3
films. The transmission electron
microscopy was used to know the crystal structure and the particle size of the films. The band gap in the BiFeO
3
-
BiMnO
3
film (E
g
2.55 eV) has significantly increased in comparison to the BiFeO
3
film (E
g
2.32 eV).
Keywords: multiferroics, spray pyrolysis, morphotropic phase boundary
PACS: 75.85.+t, 52.77.Fv, 81.15.Rs,81.40.Vw
INTRODUCTION
The magnetoelectric effect in the multiferroic
materials has attracted considerable attention because
the consumption of electricity in nonvolatile memories
can be drastically reduced if the read or write process
can be carried out using an electric field. BiFeO
3

(BFO) and BiMnO
3
(BMO) are both well-known
candidates for multiferroic materials [1-2]. BMO is a
monoclinical distorted perovskite in which
ferroelectricity persists to low temperatures through
the ferromagnetic transition at 105 K. BFO is the most
studied multiferroic material because its ferroelectric
Curie temperature and anti-ferromagnetic Neel
temperature are both well above room temperature [3].
Microscopically, the anti-ferromagnetic spin order in
BFO crystals is not homogeneous giving rise to poor
magnetization and large leakage current due to cycloid
spin structure [1]. To enhance magnetism and provide
linear magnetoelectric interaction in BFO, it is
necessary to destroy its cycloid spin structure.
Many research groups have tested composition of
other pervoskite materials with BFO to enhance the
ferroelectric and magnetic orderings [4]. An
enhancement of magnetization in BiFeO
3
-BiCoO
3

solid solution film has been observed at morphotropic
phase boundary [4]. The effect of Mn-doping on
crystal structure depends on whether BFO is in bulk or
film form. The Mn-doped BFO in bulk ceramics form
remain in rhombohedral structure even up to 25 %
content of Mn [5]. Therefore, it is essential to find the
phase boundary line in BiFeO
3
-BiMnO
3
films for
improved multiferroic properties. In this paper, we
report the morphotropic phase boundary in the (1-
x)BiFeO
3
-xBiMnO
3
system based on powder X-ray
diffraction (XRD) studies.
EXPERIMENTS
The films were deposited onto the ultra cleaned
glass substrate by sol-gel based spray pyrolysis
method [6]. The BiFeO
3
and 0.9BiFeO
3
-0.1BiMnO
3

(BMFO) films were deposited at the substrate
temperature of 600 K and were post annealed at the
deposition temperature for 30 min. The films were
thermally annealed at temperature of 825 K for 2h in a
closed furnace. The x-ray powder diffraction data were
obtained using an advanced Bruker D8 diffractometer
with CuK radiation. The crystal phase, morphology
and particle size of films were characterized using a
transmission electron microscope (TEM) at
accelerating voltage of 200 kV.
Figure 1 shows the XRD patterns of BFO and
BFMO composite films deposited on glass substrate. A
AIP Conf. Proc. 1512, 46-47 (2013); doi: 10.1063/1.4790903
46
polycrystalline rhombohedral perovskite structure with
the space group R3c can be well indexed in the pattern
of the pure BFO film [3]. In composite films, the
splitting of the (012) peak around 22
0
, the merging of
the (104) and (110) peaks around 32
0
, and the
disappearance of the (006) peak around 40
0

characterized were observed, as shown in the inset
Fig.1. This transition indicates that the rhombohedral
structure of BFO film is modified and reduced toward
the monoclinic or tetrahedral structure at 10 at.% of
BMO, which may be the morphotropic phase
boundary. The same behavior has been reported in
BiFeO
3
:BiCoO
3
composite and Mn-doped BFO films
[4,5]. Meanwhile, all the peaks of the composite film
shift towards lower diffraction angle comparing with
these of pure BFO films, which indicates a large lattice
distortion at morphotropic phase boundary. The
average particle size has changed from 28.5 to 50.6 nm
in BFMO samples as compared with BFO samples.
The polycrystalline nature of the samples was revealed
from the selected area electron diffraction (SAED)
pattern (not shown).

FIGURE 1. The typical XRD pattern of the films with
magnification patterns showing in insets for different 2
ranges of about (a) 22
0
-23
0
, (b) 31
0
-33
0
, and (c) 39
0
-40
0
.
Figure 3 displays the optical absorption spectrum
of the BFO and BFMO thin films. It shows that the
BFO film has a large optical absorption loss compared
to BFMO film as a result of the electron hopping
between Fe and O sites as well as between Fe sites
with different valence states. We extract the direct
band gap via a linear extrapolation of (E)
2
versus E
plots to zero (inset Fig.3). The band gap in the BFMO
film (E
g
2.55 eV) has significantly increased
compared with that in the BFO film (E
g
2.32 eV).
These values are in good agreement with the band gap
with other experimental band gap values determined
for BFO films [1,6]. Considered the inverse
dependence of the band gap with respect to the lattice
parameter (smaller the lattice parameter the larger the
band gap), one can conclude that in-plane lattice
parameters for the BFMO film must be smaller than
for the BFO film [10].

FIGURE 2. (a) The absorption coefficient, (E) of BFO and
BFMO films and (b) The plot of d/dE as a function E. Inset
in (a): direct band gap analysis of the films.
The d/dE is plotted as a function of energy as
shown in Fig.4 and different peaks were located
around 1.9, 2.4 and 2.7 eV in the BFO films. Such
peaks were also detected for BFO films deposited on
SrTiO
3
and glass substrates, and were confirmed by
cathodoluminescent measurements [6]. These states
are considered to be defect states most likely due to
oxygen vacancies in the BFO films. Absence of the
peaks in BFMO films show reduced oxygen vacancies
and can be attributed to the presence of morphotropic
phase boundary [4].
In conclusion, the morphotropic phase boundary
has been observed in the BMFO solid solution films.
The d/dE plots show that oxygen vacancies
substantially reduce at morphotropic phase boundary.
The BFO film has a large optical absorption loss
compared to BFMO film. The results of this work
demonstrate that the electrical and optical properties of
the films have strong influence at a morphotropic
phase boundary. The reduction of optical absorption
and increase in band gap in BFMO can be attributed to
the morphotropic phase boundary.
ACKNOWLEDGMENT
Annapu Reddy V. thanks MHRD for research
fellowship.
REFERENCES
1. R. Ramesh, N.A. Spaldin, Nat. Mater. 6, 21 (2007).
2. R. Seshadri, N.A. Hill, Chem. Mater., 13, 2892 (2001).
3. V. Annapu Reddy, N.P. Path and R. Nath, J. Alloys
Compd. (2012), http://dx.doi.org/10.1016/j.jallcom.2012.07.098.
4. H. Naganuma, S. Yasui, Ken Nishida, Takashi Iijima, H.
Funakubo, and S. Okamura, J. Appl. Phys. 109, 07D917
(2011).
5. J. Z. Huang, Y. Shen, M. Li, and Ce-Wen Nan, J. Appl.
Phys. 110, 094106 (2011).
6. V. Annapu Reddy, N.P. Path and R. Nath, AIP Advance 1
042140 (2011).
47
HCP to Omega Martensitic Phase Transformation Pathway
in Pure Zr
Partha S. Ghosh*, A. Arya and G.K. Dey
Materials Science Division, Bhabha Atomic Research Centre, Mumbai-400085, India
*Email: parthasarathi13@gmail.com
Abstract. We investigate a direct transformation mechanism for the pressure driven martensitic transformation in
pure Zr as described by Silcock [2]. A systematic study of coupled atomic shuffles and strains evaluates
transformation energy-landscape. The calculated change in enthalpy along this transformation path as a function of
pressure shows decrease in enthalpy barrier with increase of pressure. We find the ab-initio nudged elastic band barriers
at 0 K for this pathway is 68 meV/atom.
Keywords: hcp to omega transformation in Zr, Silcock pathway, martensitic transformation in Zr
PACS: 64.70.Kb, 05.70.Fh, 81.30.Kf
INTRODUCTION
An important example of martensitic
transformation is the pressure induced (hcp)
(hexagonal) transformations in pure Zr and Zr rich
alloys [1]. In one hand, these materials has significant
technological implications in aerospace, medical, and
nuclear fields due to its high strength, light weight, and
corrosion resistance, on the other hand, formation of
phase reduces toughness and ductility properties of
these materials [1]. Thus there exists a substantial
interest both from an industrial, applied and an
academic point of view to develop accurate and
effective methods to understand atomistic pathway for
this martensitic phase transformation.
In view of experimental work performed so
far, there have been three suggestions for orientation
relations (ORs) about the formation of omega structure
() from hcp structure () in pure Zr. The first OR
predicted by Silcock [2], which is a direct
transformation pathway without any intermediate state
and also involving significant atomic shuffle and
relatively small strain, is

(0001)
(11
20)
and
[1120]
[ 0001]
.
The second structural model was predicted by Usikov
and Zilbershtein [3] in which the transformation
proceeds via the -phase. The OR's were derived by a
lattice correspondence matrix which was the product
of known and transformation matrices.
Two omega variants were predicted by this procedure,

(0001)
(01
11)
; [10
10]
[10
11]
: variant I

(0001)
(11
20)
; [11
20]
[0001]
: variant II.
It is worth noting that the variant II is the same as that
predicted by Silcock's model. Afterwards Rabinkin et
al. [4] gave another diffusionless displacive model for
transformation and concluded that only three
crystallographically equivalent variants corresponding
to variant II were possible. In all experimental
observations, the transformation pathways are
always inferred from the orientation relationships (OR)
between the parent and daughter phases. Such an
approach may result in multiple transformation
pathways for a given set of orientation relations,
instate of indicating appropriate transformation
pathway. Thus, hcp to omega transformation pathway
in pure Zr is still not properly understood, despite
several attempts.
In this investigation we calculate the
transformation landscape (as described by Silcock) as
well as the enthalpy barrier as a function of pressure
for pure Zr.
CALCULATION DETAILS
We calculate total energies for the
transformation landscape using Vienna Ab Initio
Simulation Package (VASP) with Plane wave based
Projector Augmented Wave (PAW) method along
with Generalized Gradient corrected Approximation
(GGA) for exchange correlation functional. The
energy barrier for Silcock transformation pathway was
calculated using the nudged elastic band (NEB)
AIP Conf. Proc. 1512, 48-49 (2013); doi: 10.1063/1.4790904
48
method. The NEB method generates a discretized
pathway connecting the initial and final states (by
generation of chain of images), and relaxes it to pass
through the transition state to guarantee that the final
pathway lies along the minimum energy pathway and
produces the true energy barrier.
The calculated equilibrium axial ratio (c/a),
volume V
0
(
3
/atom), zero pressure bulk modulus B
0

(GPa) and pressure derivative of bulk modulus (B
0
')
for and phase of Zr are given in Table 1. The
calculated unit cell and cohesive parameters for these
phases are in good agreement with experimental
results.
TABLE 1. The equilibrium axial ratio (c/a), volume V
0

(
3
/atom), zero pressure bulk modulus B
0
(GPa) and
pressure derivative of bulk modulus (B
0
'). The values
given in brackets are experimental values [5].
Phase c/a V
0
B
0
B
0
'
1.598
(1.592)
23.59
(23.29)
94.6
(94.0)
3.39
(3.1)
0.618
(0.625)
23.31
(22.98)
95.0
(90.0)
3.57
(4.0)

Using these structural parameters for phase,
a 12 atom orthorhombic (sp. gr. Pbcm) supercell
(
a c a33
) with atoms occupying 3 different 4(d)
Wyckoff positions was made. Starting from that cell,
structure was made by shuffle of 3 atoms (occupying
(0001)
plane) by 0.814 along

[1120]
, while the
other 3 shuffle in opposite direction
[1120]
. This
shuffle is accompanied by a strain e
xx
= 0.05 and
along
[1100]
and e
yy
=-0.05 along
[1120]
to produce
a hexagonal cell with the correct c/a ratio. More
details of the Silcock pathway can be found in [6]. The
calculated transformation landscape is shown in
Fig. 1.

FIGURE 1. The calculated transformation landscape
for pure Zr at ambient condition where (0,0,0) and
(1,1,0.005) correspond to hcp and omega phase, respectively.
Figure 2 shows the variation of enthalpy
along the transformation path (Silcock pathway)
as a function of pressure. Our calculation shows
slightly lower in energy than at 0 GPa. As pressure
increases, the enthalpy of relative to drops, and
the pathway decrease their enthalpy barrier. We find
ab-initio NEB barriers at 0K for this pathway is 68
meV/atom.
FIGURE 2. Enthalpy barrier as a function of pressure for
the transformation pathway as described by Silcock.
CONCLUSIONS
We have presented a systematic pathway
generation method for transformation in pure Zr
as described by Silcock. This method enumerates
possible range of strain and atomic shuffle to generate
energy landscape of this transformation. According to
our calculation, phase is slightly lower in energy
than at 0 GPa. Also, the calculated equilibrium axial
ratio (c/a), volume (V
0
), zero pressure bulk modulus
(B
0
) and pressure derivative of bulk modulus (B
0
') for
and phase of Zr are in well agreement with
experimental data. With increase of pressures, the
enthalpy of phase relative to drops, and the
pathway decrease enthalpy barrier. We find the ab-
initio NEB barrier at 0 K for this pathway is 68
meV/atom.
REFERENCES
1. S.K. Sikka, Y.K. Vohra and R. Chidambaram, Prog.
Mater. Sci. 27, 245 (1982).
2. Z. J.M. Silcock, Acta Metall. 6, 481 (1958).
3. M.P. Usikov and V.A. Zilbershtein, Phys. Stat. Solidi (a),
19, 53 (1973).
4. A, Robinkin, M, Talianker and O. Botsteirg Acta Metall.
29, 691 (1981).
5. Y. Zhao, J. Zhang, C. Pantea, J. Qian, L.L. Daemen, P.A.
Rigg, R.S. Hixson, G.T. Gray, Y. Yang, L. Wang, Y.
Wang, T. Uchida, Phys. Rev. B 71, 184119 (2005).
6. D. R. Trinkle, R. G. Hennig, S. G. Srinivasan, D. M.
Hatch, M. D. Jones, H. T. Stokes, R. C. Albers and J.W.
Wilkins, Phys. Rev. Lett. 91, 025701 (2003).
49
Pressure Induced Phase Transition in NaNbO
3
S. K. Mishra
1*
, R. Mittal
1
, S. L. Chaplot
1
, Thomas Hansen
2
1
Solid State Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India
2
Institut Laue-Langevin, BP 156, 38042 Grenoble Cedex 9, France
*Email: skmsspd@barc.gov.in
We report high pressure powder neutron diffraction study in technologically important material sodium niobate using
high-flux D20 neutron diffractometer at Institut Laue- Langevin, France. The measurements were carried out using
Paris-Edinburgh cell upto 11 GPa in the pressure intervals of 1-2 GPa at 300 K. Rietveld refinement of the powder
diffraction data revealed that diffraction patterns could be indexed using the orthorhombic structure (space group Pbcm)
up to 6 GPa. Careful inspection of pressure dependence of diffraction data showed appearance and disappearance of
certain superlattice reflections around 7 GPa. The new superlattice reflections that appear at 7 GPa, could be indexed by
using an orthorhombic phase with space group Pbnm. We also observed that the response of the structural parameters
with pressure is strongly anisotropic.
Keywords: Antiferro/Ferro, Neutron diffraction, Crystallographic aspects of phase transformations
PACS: 77.80.-e, 61.05.fm, 72.80.Ga
INTRODUCTION
Alkaline niobates based materials exhibit
ultra-large piezoresponse comparable to PbZr
1-x
Ti
x
O
3

(PZT). These materials have evoked considerable
attention as the next generation eco-friendly lead-free
piezoceramics [1-6]. One of the end members,
NaNbO
3
exhibits an unusual complex sequence of
temperature and pressure driven structural phase
transitions. The temperature induced phase transitions
of NaNbO
3
are extensively studied by various workers
[4-6] (see Figure 1 of reference 4). The ground state of
NaNbO
3
is identified as ferroelectric (space group:
R3C). On heating, it undergoes a series of
antiferrodistortive phase transitions ranging from
ferroelectric rhombohedral phase to the paraelectric
cubic phase via intermediate antiferroelectric and
paraelectric orthorhombic and tetragonal phases. The
phase transitions are reported to be driven by zone
centre and zone boundary phonon instabilities.
Using Raman scattering technique, Shiratori
et al [6] have shown that NaNbO
3
, which stabilizes in
an orthorhombic Pbcm structure at ambient pressure,
undergoes successive transitions at around 2, 6, and 9
GPa respectively. Shen et al [5] also found that
NaNbO
3
undergoes a first-order phase transition at 7
GPa and another significant structural change at 12
GPa, which was prospected as a transition into the
paraelectric phase. No attempt has so for been made to
examine the structure of these crystallographic phases
using powder diffraction technique. The present
experiments have been carried out to investigate the
structures of the high pressure phases of NaNbO
3

using neutron diffraction technique for the first time.

EXPERIMENTAL
Neutron powder diffraction experiments
under pressure were performed at the high-flux D20
diffractometer with a Paris-Edinburgh device (P-E) in
the Institut Laue- Langevin, France. The high
resolution mode (take-off angle of 120) was selected
with a wavelength 1.3594 . The sample, mixed with
Pb metal as the pressure manometer, was loaded into
an encapsulated TiZr gasket filled with a 4:1 mixture
of methanol-ethanol as a pressure medium before
pressing in a P-E device. The structural refinements
were performed using the Rietveld refinement program
FULLPROF. In all the refinements, the background
was defined by a sixth order polynomial in 2T. A
Thompson-Cox-Hastings pseudo-Voigt with axial
divergence asymmetry function was chosen to define
the profile shape for the neutron diffraction peaks. All
the refinements have used the data over the full
angular range of 32T 126 degree; although in
various figures only a limited range is shown for
clarity.
AIP Conf. Proc. 1512, 50-51 (2013); doi: 10.1063/1.4790905
50
30 35 40 45 50 55
S2
S1
0.1 GPa
S3
I
n
t
e
n
s
i
t
y

(
a
r
b
.

u
n
i
t
s
)
2T(degree)
6.4 GPa
NaNbO
3
at 300 K
8.7 GPa
30 40 50
32 36 40
(Pbnm)
I
n
t
e
n
s
i
t
y

(
a
r
b
.

u
n
i
t
s
)
2T(degree)
P= 8.7 GPa
(Pbcm)

Figure 1 shows neutron diffraction patterns of
NaNbO
3
at selected pressure. At ambient condition,
NaNbO
3
has an antiferroelectric phase (Pbcm) at room
temperature. The characteristic superlattice reflections
around 2T =32
o
, 38
o
and 48
o
are one of the strongest
antiferroelectric peaks, which are marked with arrows
and labeled as S1, S2 and S3.

Fig. 1 Evolution of powder neutron diffraction of sodium
niobate at selected pressure and 300K. S1, S2 and S3
corresponds to the superlattice reflections in the
antiferroelectric structure.

The pressure dependence neutron data show
significant changes with pressure especially in terms
of shifting of various peaks. It is evident with
increasing pressure (Fig. 1) the intensity of superlattice
reflection centered at 2T =48
o
(label as S3), decreases
and diminish followed by enhancement of the intensity
of super lattice reflection at 2T =38
o
(label as S2). On
the other hand, superlattice reflection appear at 2T
=32
o
show abrupt change in position with pressure.
Thus, disappearance and reappearance of superlattice
reflections in powder neutron diffraction provide
unambiguous evidence for structural phase transitions.
Detail Rietveld refinement of the powder
diffraction data shows that diffraction patterns could
be indexed using the orthorhombic structure (space
group Pbcm) up to 6 GPa. The Rietveld refinements
proceeded smoothly, revealing a monotonic decrease
in lattice constant and cell volume with increasing
pressure. The response of structural parameters to
pressure is found to be strongly anisotropic [7].
Attempts to employ the same orthorhombic structural
model in the refinements ~ 8 GPa (Fig. 2 (b)) proved
unsatisfactory, and a progressive worsening of the
quality of the Rietveld fits with increasing pressure
was found. The most apparent signature of the subtle
structural transformation that occurs at above 7 GPa is
the inability of orthorhombic structure (space group
Pbcm) to account satisfactory for the superlattice
peaks around 32 degree (see inset of figure 2).
In order to index additional superlattice
reflection, we explored various possibilities and found
that orthorhombic structure with space group Pbnm
and cell dimensions 2u2u2 (with respect to
elementary perovskite cell) indexed all the reflections
as shown in fig. 2.

Fig. 2 Observed (circle) and calculated (continuous line),
profiles obtained after the Rietveld refinement of NaNbO
3

using orthorhombic Pbnm space groups at 8.7 GPa and 300
K. The arrow shows the accountability of superlattice
reflection. Inset show non-accountabilities of the
characteristic reflections using orthorhombic Pbcm space
group.
Fitting the pressure versus volume data with a
third-order Birch-Murnagham equation of state gives a
bulk modulus B value of 157.5 r 1.0 GPa keeping
B=4 fixed, for the orthorhombic phase at room
temperature. This experimental bulk modulus in
NaNbO
3
is fairly close to that in KNbO3 (B= 165
GPa) at room temperature. We have also determined
averaged Nb-O bond length which shrinks almost
continuously whereas a small jump of the Nb-O-Nb
bond angle observed at 8 GPa. Above 8 GPa, the bond
angle increases with increasing pressure which may
associated with decreasing S bond contribution (details
given elsewhere) [7].
REFERENCES
1. M. E. Lines and A. M. Glass, Principles and
Application of Ferroelectrics and Related Materials
Clarendon, Oxford, (1977).
2. Y. Saito et al, Nature (London) 423, 84 (2004); E.
Cross, Nature (London) 432, 24 (2004).
3. Yu. I. Yuzyuk et al, Phys. Rev. B 69, 144105 (2004);
ibid, J. Phys.: Condens. Matter 17, 4977 (2005).
4. S. K. Mishra, et al Phys. Rev B 76, 024110 (2007) and
reference therein, ibid, Phys. Rev. B 83, 134105 (2011).
5. Z. X. Shen et al, J. Raman Spectrosc. 31, 439 (2000).
6. Y. Shiratori et al, J. Phys. Chem. C 112, 9610 (2008).
7. S. K. Mishra, et al (To be published).
51
Liquid-vapor phase diagram of metals using EAM potential
Chandrani Bhattacharya
Theoretical Physics Division, Bhabha Atomic Research Centre, Mumbai-400094, India
bchandra@barc.gov.in
Abstract. Pair-wise additive potentials are not adequate to describe the properties of metallic systems since many body
effects are completely ignored in that approximation. In this regard, the embedded atom method is more appropriate
because, in addition to the pair interaction, the total energy includes an embedding energy which is the energy required
to add an impurity atom to the host electron fluid. Thus EAM takes into account the many body effects to some extent.
We use the Cai and Yes EAM potential to predict the liquid vapor phase diagram and critical constants of Aluminum
and Copper within a perturbation theory approach. In this method, free energy of a fluid molecule, trapped in a cage
formed by its nearest neighbors, is expanded about a hard sphere reference system. The first order correction term is
calculated in terms of the zero temperature isotherm of the solid obtained using the EAM potential. Higher order
correction terms are added to account for the deviation of the behavior of the real fluid from the reference hard sphere
fluid.
Keywords: EAM potential, phase diagram, critical constant.
PACS: 64.70.F-
INTRODUCTION
The critical properties and phase diagram of most
of the metals other than mercury and some alkali
metals have not been determined accurately in
experiments. There is a wide spread in the values of
critical temperatures reported in literature. This is
primarily because of the high temperatures involved in
these measurements as the critical temperature of most
metals is in the range of eV. This necessitates
development of accurate theoretical / simulation
models to understand the behavior of metals in the low
density, high temperature region. We use the
embedded atom method (EAM) potential within a
perturbation theory based approach developed by
Kerley
1
to determine the phase behavior of some
metals. In this paper, we discuss briefly the model and
some typical results.
FREE ENERGY MODEL
Kerleys corrected rigid spheres (CRIS) model is a
perturbation theory based approach. In this method,
the free energy of the fluid molecule trapped in a cage
formed by the nearest neighbours is expanded about a
hard sphere reference system. The hard sphere
reference system is chosen because the structure of
dense fluids is primarily governed by the excluded
volume effects. The terms in the perturbation
expansion are expressed in terms of the potential
energy of a fluid molecule. Helmholtz free energy of
the fluid of N atoms within a volume V is given by

F F F F
ideal
A + + + =
0
0
|
|
(1)
( ) ( ) dR R R n R
N
2
0
0
4
1
t | |
)
=
( ) ) ( ) 1 (
3 / 2
S C
s s
V E
V
V
f
V
V
f R
(
(
|
.
|
\
|
+ = |
Here,
ideal
F is the free energy of the ideal gas.
0
F is
the free energy of hard spheres. The hard sphere
diameter is determined so as to minimize the first three
terms in Eq.(1). F A is a correction that arises
because of the difference in the structure of the real
fluid and the hard sphere fluid.
The first order correction
0
| is the average
potential energy of the atom where the average is
taken over the distribution ) (
0
R n of nearest neighbors
of the hard spheres. 2 /
3
R N V
s
= is the volume of
the FCC solid and f is the fraction of free electrons
per atom, which we obtain from the Thomas Fermi
AIP Conf. Proc. 1512, 52-53 (2013); doi: 10.1063/1.4790906
52
model. One of the advantages of this method is that
0
| is determined in terms of the zero temperature
isotherm ) (
s c
V E , which we obtain using the EAM
potential of Cai and Ye
2
. The EAM potential and
consequently ) (
s c
V E incorporates many body effects
arising due to the presence of free electrons. This is
important for metals because pair potentials alone
cannot describe the interactions between the ion cores.
This model was used earlier to predict the melting
curve of some metals
3
. In that study, we also used the
cell theory to calculate the free energy of the solid
phase and the fluid-solid phase boundary.
RESULTS
The pressure vs. density curve obtained using the
model was extended to very low densities. It was
observed that (P/V)
N,T
> 0 in some region of the
phase diagram. This is unphysical because
compressibility becomes negative and so Maxwells
construction is to be performed. A typical isotherm for
Copper is plotted in figure 1.
0 2 4 6 8
0.00
0.04
0.08
0.12
0.16
0.20
P
r
e
s
s
u
r
e

(
M
b
a
r
)
Density (g/cc)
FIGURE 1. 6000K isotherm of Copper. Red line is
obtained after Maxwells construction.

Results of phase diagrams of Al and Cu are given in
Figure 2 and 3, respectively. The critical parameters
for the two metals are reported in the Table.
0.0 0.5 1.0 1.5 2.0
4000
6000
8000
T
e
m
p
e
r
a
t
u
r
e

(
K
)
Density (g/cc)
Aluminum

FIGURE 2. Phase diagram of Aluminum.

0 2 4 6
4000
6000
8000
10000
T
e
m
p
e
r
a
t
u
r
e

(
K
)
Density (g/cc)
Copper
FIGURE 3. Phase diagram of Copper.
CONCLUSION
We obtained the phase diagram and critical
constants for Al and Cu using EAM potential within
the perturbation theory approach developed by Kerley.
We find that the critical parameters lie within the
range of values predicted by various theories and
experiments reported in the literature.

ACKNOWLEDGMENTS
I am grateful to Dr. S. V. G. Menon for useful
discussions during the course of this work.

TABLE 1. Critical parameters for Al and Cu (range of experimental data for critical temperatures given in brackets).
Element Critical temperature(K) Critical pressure(Mbar) Critical density(g/cc)
Aluminum 8200 (5700-12100)
4
0.0049(0.0046-0.0051)
5
0.486 (0.28-0.66)
5
Copper 8800 (5140-8700)
6
0.0228(0.004-0.058)
6
2.48 (1.8-2.6)
6

REFERENCES
1. G. I. Kerley, J. Chem. Phys. 73, 469-487 (1980).
2. J. Cai and Y. Y. Ye., Phys. Rev B 184, 8398 (1996).
3. C. Bhattacharya, M. K. Srivastava, and S. V. G. Menon,
Physica B 406, 4035 (2011).
4. D. Bhatt et al, JACS 128, 4224 (2006).
5. V. Mishra et al, Physica B 407, 2533 (2012).
6. T. Aleksandrov et al, Fl Phase Eq 287, 79 (2010).
53

Role of Amphiphilic Molecule on Liquid Crystal Phases
Kaustabh Dan*, Madhusudan Roy and Alokmay Datta
Applied Material Science Division,Saha Institute of Nuclear Physics,1/AF Bidhannagar,Kolkata-700064
*Email: kaustabh.dan@saha.ac.in
Abstract: We have studied the effect of an amphiphilic fatty acid, Stearic Acid (StA), on the phases, wetting and
polarization properties of the liquid crystalline substance N-(4-Methoxybenzylidene)-4-butylaniline (MBBA), through
Differential Scanning Calorimetry and Optical Polarization Microscopy. Metastable and mesophases disappear for a
MBBA:StA = 1:5 mixture. This mixture wets Si(111) and dewets Si(100) surfaces while pure MBBA dewets both. Films of
this mixture also show better polarization than the pure sample.
Keywords: Phase Transition, Differential Scanning Calorimetry, Liquid Crystal-Amphiphile mixture, Wetting
PACS: 64.70.pp, 61.30.pq
INTRODUCTION
Certain organic substances show a cascade of phase
transitions, involving new phases, instead of a single
transition from solid to liquid. Orientational and
positional order along some local axis gives rise to
these liquid crystal (LC) phases [1].
LC phases appear is substances composed of
molecular quadrupoles, where the competition
between entropic and enthalpic forces gives rise to a
rich variety of new phases with distinct physico-
chemical properties. Both forces are small and
introduction of small amounts of dopant can
drastically change the balance of forces.
We present here some effects of an amphiphilic
fatty acid, Stearic Acid (StA), as a dopant, on the
phases of the liquid crystalline substance N-(4-
Methoxybenzylidene)-4-butylaniline (MBBA), a rigid
linear quadrupole, whereas StA contains a dipole in
the carboxylic acid (COO-H
+
) group and a long non-
polar hydrocarbon chain.


We have used both pure MBBA and 50 Ls of
MBBA-StA mixtures dissolved in 500 L carbon
tetrachloride (CCl
4
) in the weight ratios MBBA:
StA=1:2 and MBBA:StA=1:5. We have spin-coated 25
L of the solutions on RCA cleaned Si (111) and Si
(100) surfaces for 2 min at 3500 rpm speed. We have
studied the films using a Carl Zeiss optical polarization
microscope and 204 F1 Differential scanning
Calorimeter.

RESULTS

Differential Scanning Calorimetry: The DSC
measurements were carried out both in bulk and in
films from -40C to 70C, at a heating or cooling rate
of 10C min
-1
. H, C
p
and T
c
correspond to enthalpy,
change in Specific Heat and transition temperature,
respectively.
-40 -20 0 20 40 60 80
-1.5
-1.0
-0.5
0.0
0.5
1.0
1.5
2.0
S
p
e
c
i
f
i
c

P
o
w
e
r

A
b
s
o
r
p
t
i
o
n

(
m
W
/
m
g
)
Temperature(
o
C)
Pure MBBA
a
b
c
d
Figure 1: Differential Scanning Calorimetry data of pure

MBBA

The results for bulk phases of pure MBBA are
consistent with literature [2]. It is clear from Table 2
that a number of intermediate phases are disappearing
with increase in the StA fraction. Comparisons with

AIP Conf. Proc. 1512, 54-55 (2013); doi: 10.1063/1.4790907
54

Table 1.
H, Cp and T
c
values for pure MBBA (bulk)

Phase Transition H(Jg
-1
) Cp(J(gK)
-1
) T
c
(C)
a:solid-metastable 3.709 0.272 -27.0
b:metastable-smectic 0.733 0.051 0.6
c:smectic-nematic 33.430

d:nematic-isotropic 0.116
4.573 20.0

0.032 40.0

-40 -20 0 20 40 60 80
-1.5
-1.0
-0.5
0.0
0.5
1.0
MBBA:StA = 1:5
S
p
e
c
i
f
i
c

P
o
w
e
r

A
b
s
o
r
p
t
i
o
n

(
m
W
/
m
g
)
temperature (
0
C)
MBBA:StA = 1:2
a
b
c
d

Figure 2: Differential Scanning Calorimetry data of
MBBA:StA=1:2 and 1:5 deposited on Si 111

Table 2
H, C
p
and T
c
values for MBBA:StA=1:2 and 1:5

MBBA:StA Peak H(Jg
-1
) C
p
(J(gK)
-1
) T
c
(C)
a 8.866 2.425 1.09
1:2 b 32.460 4.480 23.40
c 0.172 0.059 47.60
1:5 d 11.170 2.425 1.32

parameters of pure MBBA transitions let us
temporarily assign b and c to smectic-nematic and
nematic-isotropic transitions, respectively. Hence the
smectic-nematic transition is shifted from 20C to
23.4C while the nematic-isotropic transition is shifted
from 40C to 47C, i.e., the nematic phase is not
strongly affected for the 1:2 mixture. However, for
1:5, both these transitions are absent till 70C, while
a and d appear to be a new transition in both
mixtures, whose exact nature is to be ascertained. We
have carried out some preliminary studies on the films
of these mixtures.
Optical Polarization Microscopy: Pure MBBA
dewets both Si (111) and Si (100) surfaces (Figure 3(a)
and (b)). In contrast, the Si (111) surface seems to be
wetted (Figure 3(c)) while the Si (100) is dewetted
(Figure 3(d)) by the mixture over a considerable range
of composition. Also, the 1:5 mixtures show a higher
degree of polarization than pure MBBA (Figure 4).

Figure 3: Spin coated thin film of MBBA on (a) Si (111) (b)
Si (100) surface and MBBA: StA=1:5 on (c) Si (111) (d) Si
(100) surface

Figure 4: Polarization micrographs of MBBA:StA=1:5 on
(a) Si (100) and (c) Si (111) in the analyser 90 position, and
on (c) Si (100) and (d) Si (111) in the cross analyser
position.
CONCLUSIONS

From Differential Scanning Calorimetry and Optical
Polarization Microscopy of MBBA-StA mixtures we
find that, with increase in the StA fraction:1)
metastable phases and mesophases disappear, 2) a new
phase transition appears at low temperature, and 3)
nematic-isotropic phase transition became stronger and
smectic-nematic transition became weaker than pure
MBBA, 4) Si (111) surface is wetted while Si (100) is
dewetted, while pure MBBA dewets both, and 5) films
become more polarized compared to pure bulk MBBA.

REFERENCES

1. P.G.De Gennes, Physics of Liquid Crystals
2. J.A. Janik et al, J. Physique C1 36, 159 (1975).
3. B.Van Roie,J.Leys,Physical Review E 72,041702 (2005)
4. L.Rosta and N.Kroo, Mol Cryst. Liq. Cryst 1987,Vol.144
pp.297-307
55
Stabilisation of SrAl
2
O
4
Hexagonal Phase at RT in
ZnO-SrAl
2
O
4
Nanocomposite
V. P. Singh
a
, S.B. Rai
b
, H. Mishra
c
and Chandana Rath
a*
a
School of Materials Science and Technology, Indian Institute of Technology (B.H.U.), Varanasi, 221005, India
b
Department of Physics, Banaras Hindu University, Varanasi, 221005, India
c
Department of Physics, MMV, Banaras Hindu University, Varanasi, 221005, India
*Email: chandanarath@yahoo.com
Abstract. In this article, we have reported hexagonal phase of SrAl
2
O
4
(SAO) at room temperature by synthesizing
ZnO-SAO nanocomposite which has been found to be difficult to achieve. Through combustion technique, we have made
ZnO(20%)-SAO(80%) nanocomposite and revealed a good dispersion of ZnO in SAOmatrix. A stable hexagonal phase
at RT has been obtained in the composite sample calcined at 700 and 800
o
C. Further, increasing the calcination
temperature to 1000 and 1200
o
C, hexagonal phase transforms to monoclinic. From photoluminescence studies, we have
observed an emission close to white light with changing the calcination temperature.
Keywords: ZnO, Nanocomposites, X-ray diffraction, Phase transformations, Photoluminescence.
PACS: 81.05.Dz, 78.67.Sc, 61.05.cp, 61.50.Ks, 78.55.-m
INTRODUCTION
SrAl
2
O
4
(SAO) is well known to be one of the long
persistent phosphorescent material. It has long been of
great interests due to their important applications such
as emergency route signs, identification markers etc.
SAO displays two polymorphs: monoclinic and
hexagonal. Below 650
o
C, it exhibits monoclinic space
group, P2
1
, and above that temperature, it turns out
into a hexagonal phase, P6
3
22. While monoclinic
phase is a stable phase at room temperature, hexagonal
phase is found to be a metastable phase at room
temperature [1]. Literatures show that hexagonal phase
can be stabilized by insertion of small amount of
Ca[2], Ba[3], B[4] or excess Al or by annealing the
monoclinic SAO at 950
o
C[5]. Lots of efforts have
been given to produce hexagonal SAO as the optical
properties are very different in both phases. In this
work, we demonstrate that hexagonal phase can be
stabilized at RT by synthesizing composite of ZnO and
SAO. Moreover, we annealed the sample at different
temperatures and observed the structural and optical
properties of these composites at RT.
EXPERIMENTAL
We have synthesized composite of ZnO(20%)-
SAO(80%) by combustion technique and post
annealed them at various temperatures. During the
synthesis we used nitrate precursors of analytical
grade. Urea is used as combustion fuel. In this
synthesis technique the heat energy released by the
redox exothermic reaction at a relative low ignition
temperature between metal nitrates and urea is used.
The process takes relatively a short time which enable
to maintain the particles on the nanometer scale. The
characterizations are carried out using TG-DTA, XRD,
and Photoluminescence spectroscopy (PL).
FIGURE 1. TGA-DTA curves of ZnO (20%)-SAO(80%)
nano composite.
Differential thermal analysis (DTA) and
thermogravimetry (TG) of composite sample is
depicted in Fig.1. It can be revealed that an
AIP Conf. Proc. 1512, 56-57 (2013); doi: 10.1063/1.4790908
56
endothermic reaction occurring at 134
o
C is
accompanied with an exothermic reaction at 155
o
C.
This clearly indicates that samples absorb heat for
activating the combustion process and releases
enormous amount of heat. After 200
o
C, two
endothermic peaks are observed which could be due to
the partial and full decomposition of aluminum nitrate.
The result is supported by Capron et.al. [6]. TG shows
45 % of weight loss during the decomposition. Two
more endothermic peaks associated with weight loss
less than 10% are found between 550-600C. While
the first endothermic peak at 580
o
C represents the
decomposition of strontium nitrate and simultaneous
formation of strontium aluminate, the later one at
613
o
C could be due to the monoclinic to hexagonal
phase transformation [5].
FIGURE 2. X-ray diffraction pattern of ZnO(20%)-
SAO(80%) nano composite calcined at different temperature
The Bragg peaks shown in Fig. 2 are found to be
well matched with the structure of ZnO (JCPDS 89-
1397) as well as with the hexagonal phase (P6
3
22) of
SAO(JCPDS 31-1336) in samples calcined at 700 and
800
o
C. Further increasing calcination temperature to
1000
o
C, the hexagonal (H) phase converts to
monoclinic (P2
1
) phase of SAO (JCPDS 00-034-
0379). At 1200
o
C calcination temperature, while the
phases of SAO and ZnO remain unchanged, the peak
intensity is enhanced, indicating the growth of the
particles. In most of the literatures monoclinic phase of
SAO is found at room-temperature and hexagonal
phase of SAO obtained by doping [3, 4]. It has been
observed by Fukuda et.al. that room temperature
monoclinic (P2
1
) phase of SAO transforms directly to
the hexagonal (P6
3
22) at 650
o
C. One may note that by
adding ZnO in SAO, hexagonal phase of SAO can be
stabilized and with changing the calcinations
temperature we could able to change the phase of SAO
from hexagonal to monoclinic. Moreover, we have
established that using ZnO as filler in ZnO-SAO
composite, ZnO facilitates the reaction and yields a
pure phase of SAO without any undesired secondary
phases. This has not been reported earlier.
Fig. 3 shows the photoluminescence spectra of
composites at RT. A strong peak at 385 nm and a
broad green emission peak in the range of 440 to
800nm are observed on excitation with 266nm
wavelength. The green peak intensity has been
compared between the composite calcined at different
temperatures after normalizing the UV emission peak
intensity. It is found that with increasing calcination
temperature, the intensity of green emission also
increases. Similar enhancement in green emission peak
intensity for ZnO-GeO
2
composite compared to pure
ZnO have been reported by Djurisic et al. [7]. It seems
that SAO are coated over the ZnO which is
accompanied by large number of defects at the
surfaces of ZnO. As a result, green emission enhances.
The emission tending towards white light with
increasing annealing temperature in ZnO-SAO
composite, which is useful for white light emitting
devices.
FIGURE 3. PL spectrum of ZnO(20%)-SAO(80%) nano
composite calcined at different temperature.
CONCLUSION
We have stabilized room temperature hexagonal phase
of SAO by synthesizing composite of ZnO and SAO.
Increasing the calcination temperature from 800 to
1000oC, hexagonal phase transformed to monoclinic
phase which is a stable phase of SAO at RT. We
revealed an intense broad green emission which
further amplified with increasing calcination
temperature by exciting with 266nm uv light.
ACKNOWLEDGMENTS
V. P. Singh acknowledges CSIR, India for
providing senior research fellowship.
REFERENCES
1. Fukuda et.al., J. Solid State Chem., 178 (2005) 2709
2. Prodjosantoso et.al., J. Solid State Chem. 168 (2002) 229
3. Wu et.al., Physica B, 404 (2009) 2499
4. Jung et.al., Chem. Mater., 18 (2006), 2249
5. Douy et.al., J. Eu. Ceram. Soc., 23 (2003) 2075
6. Capron et.al., J. Am. Ceram. Soc., 85 [12] (2002) 3036
7. Djurisic et.al., Appl. Phys. Lett., 84 (2004), No. 14
57
Effect Of Site Selective Ti Substitution On The Melting
Point Of CuTi Alloys
Karabi Ghosh
1
and Manoranjan Ghosh
2
1
Theoretical Physics Division,
2
Technical Physics Division, Bhabha Atomic Research Centre, Mumbai 400085
Corresponding author: karabi@barc.gov.in , Ph: 022-25593959
Abstract. In this work, the effect of site-selective substitution of Ti in Cu on the thermal stability of CuTi alloy has been
investigated using classical molecular dynamics simulations with Embedded Atom Method potentials. For random
substitution, the melting point decreases linearly with increase in Ti concentration. A non monotonous dependence is
seen when Cu atoms at selective sites are replaced by Ti. For a particular doping concentration, the melting point shows
a wide range of variation depending on the order of atomic arrangement and can be fine tuned by selecting the site of the
substitution. The variations in melting point in different cases have been explained in terms of the peak height, width and
position of their corresponding radial distribution functions.
Keywords: Molecular Dynamics, CuTi alloys, melting point, random doping, selective doping, Vegards law.
PACS: 64.70.kd, 64.70.dj
INTRODUCTION
Conventionally, dopant concentration is varied to
tailor the properties of an alloy material. In addition,
for a fixed dopant concentration, change in position of
the dopant atom in the host matrix facilitates to
achieve finer control over the properties of an alloy.
This site selective doping (SSD) has been realized
experimentally and is also used to make an educated
guess of the material properties.
1
While majority of the
reports on SSD are focused on the electronic
properties, role of SSD on the thermal stability of the
alloy is rarely investigated.
CuTi is a high strength alloy and widely used for
direct brazing and joining of ceramics. Fabrication and
processing of this alloy require a prior idea of its
melting point (MP). The cell volume of CuTi is higher
than its pure phase and predicts reduction in melting
point as the Ti conc. increases. But, the phase diagram
of CuTi alloy shows non-monotonous dependence of
melting point on Ti conc.
2
This anomaly in the melting
curve can not be explained if only dopant
concentration is held responsible, ignoring the spatial
arrangements of Ti atoms. In this work, the effect of
random and selective doping on the MP of CuTi has
been investigated using classical molecular dynamic
(MD) simulations. The variation in MP has been
explained in terms of the characteristics of the Radial
Distribution Function (RDF).
3
We employ the parallel MD simulation package
DL_POLY
4
together with the crystalline and molecular
structure visualisation program XCrySDen. Using one
phase method the MP of the CuTi systems is identified
from sharp increase in atomic volume, diffusion
coefficient and energy as temperature is varied. We
have accounted for the interaction between atoms
using the Embedded Atom Method (EAM) potential
which incorporates the many-atom interactions
neglected within the pair potential scheme. Structures
of CuTi alloys having different Ti concentration have
been generated by random or selective substitution of
Ti in perfect fcc Cu supercells (Fig.1). For a fixed
concentration, Ti can be introduced into Cu lattice in
various ways to generate particular atomic
arrangements.
FIGURE 1. Initial structure for random and selective
doping of 25% Ti in fcc Cu supercell.
AIP Conf. Proc. 1512, 58-59 (2013); doi: 10.1063/1.4790909
58
0.00 0.04 0.08 0.12
3.68
3.76
3.84
L
a
t
t
i
c
e

c
o
n
s
t
a
n
t

o
f

C
u
-
T
i

(
)
Ti conc. (at. wt. %)
Slope = 1.467 0.026
FIGURE 2. Variation in lattice constant of the Cu-Ti alloy
on varying the Ti concentration for random doping.
The melting temperature for Cu obtained from our
simulations is 1340 K which agrees well with the
experimental result of 1356K. For random doping, MP
decreases linearly as Ti concentration increases (inset
of Fig. 3). Since the atomic radius of Ti (2) is higher
than that of Cu (1.57), cell volume increases when a
Ti atom replaces a Cu atom. The increase in lattice
parameter of the CuTi alloy is found to obey the
empirical Vegard's law, which, for a given
temperature, is a linear relation between lattice
constant and concentration of the constituent elements
(see Fig.2). As a result, the average distance between
Cu atoms increases and the Cu-Cu bond strength
decreases. This is clearly reflected in Fig.3 which
shows the 0K RDF for the Cu-Cu bond. It is observed
that the heights of the RDF peaks decrease, full widths
at half maxima (FWHM) increase and the peak
positions shift to the right on increasing Ti
concentration. Decrease in RDF peak height is directly
linked to the reduction in number of nearest
neighbours. Also, increase in cell volume leads to
shifting of RDF peak to the right. Thus for random
doping, the average Cu-Cu bond strength and hence
MP decreases linearly as dopant concentration
increases. The systematic decrease in MP on changing
the Ti concentration as observed for random doping is
no longer seen in case of site selective substitution.
Both dopant concentration and the site of substitution
determine the MP of the alloy. For selective doping,
MP decreases with Ti concentration up to 20% as in
the case of random substitution (inset of Fig.4). Then
the melting point increases for 25% Ti. As shown in
Fig.4, up to 20 % Ti, the height of the first RDF peak
decreases, become broader and position shifts to the
right showing a loss in symmetry of the structure. But
for 25% Ti, the first RDF peak becomes narrower and
attains its maximum value. Its position does not shift
further, indicating stronger Cu-Cu bonding compared
to 20 % Ti. Therefore, high MP observed in case of 25
% selective doping can be understood in terms of the
height, width and position of the RDF peak.
2.5 2.6 2.7 2.8
0
4
8
12
16
35%
30%
25%
20%
15%
10%
R
D
F
Distance
5%
0 10 20 30
1100
1200
1300
M
.
P
.

(
K
)
Ti conc. (%)
FIGURE 3. Cu-Cu RDF peaks at 0K for random doping.
Inset shows the M.P.s.
2.4 2.6 2.8
0
8
16
R
D
F
Distance ()
Ti conc.
5%
10%
20%
25%
33.3%
50%
0 20 40
1000
1100
1200
1300
M
.
P
.

(
K
)
Ti conc. (%)
FIGURE 4. Cu-Cu RDF peaks at 0K for selective doping.
Inset shows the M.P.s.
Similarly, the low MP found in case of 33.33 %
selective doping can be understood by the loss in Cu-
Cu bond strength which is clearly evident from the
corresponding short and broad RDF peak. Finally,
peak height increases and becomes narrower for 50 %
Ti which results in increase in MP.
In summary, the role of site-selective substitution
of Ti in Cu on the melting point of CuTi alloy has been
investigated. A direct link between the melting point
and characteristics of the RDF peaks of the alloy has
also been established.
REFERENCES
1. U. Bangert, A. Bleloch, M.H. Gass, A. Seepujak, J. van
den Berg, Phys.Rev.B 81 245423 (2010).
2. W.A.Soffa and D.E.Laughin, Prog. Mater. Sci. 49 347
(2004).
3. A.B.Belonoshko et. al., Phys. Rev. B 79 220102(R)
(2009).
4. W. Smith, T. R. Forester, I. T. Todorov and M. Lesley,
DL_POLY 2 User manual, CCLRC, Daresbury Lab.
59
Temperature Dependent Structural studies of Multiferroic
La
0.7
Bi
0.3
CrO
3
Perovskites
Aga Shahee, N. P. Lalla
#

UGC-DAE Consortium for Scientific Research, University campus, Khandwa Road, Indore-452001
#
nplalla@csr.res.in

Abstract. The temperature dependent structural studies on the polycrystalline La
0.70
Bi
0.30
CrO
3
have been done using XRD
and TEM. The results of the Reitveld refinement of XRD data and diffraction patterns of TEM confirm that it crystallizes in
an orthorhombic structure with Pnma space-group and remains Pnma down to 80K. With decreasing temperature lattice
parameters and cell volume decreases linearly with temperature.
Keywords: Perovskite, Multiferroic, XRD, TEM.
PACS: 75.85.+t, 61.05.Cp, 68.37.Lp.
INTRODUCTION
During the past 10-12 years, a flurry of interest has
grown towards the study of multiferroic materials.
1

Multiferroics are compounds in which several ferroic
orders coexist and can be simultaneously ferro-or
antiferroelectric (FE-AFE) as well as ferro-or
antiferromagnetic (FM-AFM). This multifunctional
character opens the way towards its applications in
storage media and represent a viable approach to the
design of logic architectures.
2
Bi doped LaCrO
3
have recently been shown
to be biferroic
3
with small values of polarization
similar to the YCrO
3
4
. We have also reported the
occurrence of magnetoelectric coupling in
La
0.7
Bi
0.3
CrO
3
5
. Since YCrO
3
and similar materials
have a centro-systematic (Pnma) crystal structure, to
account for the occurrence of ferroelectric the concept
of local noncentrosymmetry was proposed. Since it
has been already reported that La
0.7
Bi
0.3
CrO
3
5
has also
centrosymmetric space-group (Pnma) at room
temperature (RT), but at low-temperature
3
structural
studies, where system shows a strong ferroelectric
character is still missing. Therefore details low-
temperature structural study of this multiferroic sample
is important.
EXPERMENTAL DETAILS
Perovskite oxides La
0.7
Bi
0.3
CrO
3
were prepared by
conventional solid-state reaction route using La
2
O
3

(99.99%), Cr
2
O
3
(99.99%) and Bi
2
O
3
(99.99%). Since
Bi has high vapour pressure, the samples where
prepared with 5% excess of Bi
2
O
3
to maintain desired
stoichiometry of the final product. After ~10 hours of
thorough grinding, pellets of 14mm diameter and 3
mm thickness were made and sintered at 1250C for 5-
8 hours. Phase purity characterization and possible
structural phase transition studies were done using
powder x-ray diffraction (XRD) (D-max, Rigaku) and
transmission electron microscopy (TEM) (TECNAI-
G
2
-20) at room temperature and low temperatures
down to 80K and 98K respectively. XRD was carried
out using Cu-K
x-rays from a rotating anode

generator operating at 40KV-200mA. The -2
diffractometer was equipped with a graphite
monochromator. For TEM observations thin samples
were prepared following the standard technique using
ion-milling (PIPS, Gatan). Liquid nitrogen based
double-tilt ( 45
o
and 25
o
) TEM sample holder
(Gatan 636MA) was used for imaging and diffraction
studies at (RT) and 98K.
RESULTS AND DISSCUSION
Fig.1 (a,b) shows the Rietveld refined 350K and 80K
XRD patterns of La
0.70
Bi
0.30
CrO
3
. The XRD patterns
were refinement using the FULL PROOF-2K Rietveld
refinement Program. Using this we were able to obtain
accurate lattice parameters and Wyckoff positions.
The space-group used for refinement was Pnma. All
the observed peaks of 350K data were very nicely
accounted by Pnma phase. We could not observe any
unaccounted peak. This confirms the formation of
single phase of La
0.70
Bi
0.30
CrO
3
with orthorhombicaly
AIP Conf. Proc. 1512, 60-61 (2013); doi: 10.1063/1.4790910
60
(a)
(c)
<101> <010>
(b)
<010>
(a)
(b)

distorted perovskite with Pnma space-group. The
Temperature dependent XRD indicates that the system
remains Pnma down to 80K. La
0.70
Bi
0.30
CrO
3
has been
observed to be biferroic in nature, with good PE
hysterisys at 77K
3
and the refinement of system by
using a centrosymmetric space group indicates that the
system has a long range centrosymetric crystal
structural. Therefore the observed ferroelectricity may
be thus due to presence of local non-centrosymmetric
structure as predicted for YCrO
3
. Further the
confirmation of Pnma space-group has done using
TEM. Based on the refinement results a comparative
graph of lattice parameters and unit cell volume was
made; see fig.2. It can be seen that with decreasing
temperature the lattice parameters and cell volume
decrease linear.

20 40 60 80 100
-2000
0
2000
4000
6000
8000
10000
12000
14000
80K
2T
Iobs
Ical
Iobs-Ical
Bragg Peaks
(b)
-2000
0
2000
4000
6000
8000
10000
12000
14000
I
n
t
e
n
s
i
t
y

(
a
r
b
.
)
350K
(a)
Fig.1 (a) 350K and (b) 80K Rietveld refined XRD
patterns of La
0.70
Bi
0.30
CrO
3
.

50 100 150 200 250 300 350
5.480
5.482
5.484
5.486
5.488
5.490
5.492
5.494
5.496
5.498
5.500
5.502
233.2
233.4
233.6
233.8
234.0
234.2
234.4
234.6
V
o
l
u
m
e

(
A
o
3
)
L
a
t
t
i
c
e

P
a
r
a
m
e
t
e
r
s

(
A
o
)
Temperature (K)
a
b/(2)
1/2
c
V

Fig.2 The variation of lattice parameters and cell
volume of La
0.70
Bi
0.30
CrO
3
with temperature from
350K down to 80K.
RT and 98K TEM was carried out on well
characterized sample of La
0.70
Bi
0.30
CrO
3
. Fig.3 (a)
shows an electron micrograph of densely packed
grains of sizes ~1m. Fig.3 (b, c) represents selected
area diffraction (SAD) patterns of La
0.70
Bi
0.30
CrO
3
taken at RT. Through measurements it was confirmed
that the SADs belong to the orthorhombic phase with
lattice parameters a= 5.48, b= 7.76 & c= 5.49
and correspond to (b) [010] and (c) [101] zones of the
Pnma phase. This is in confirmation with Rietveld
refined XRD results. Fig.4 (a) shows an electron
micrograph of same grains taken at 98K. Fig.4 (b)
represents SAD patterns of [010] zone taken at 98K.
Thus low temperature TEM study further confirms that
the system remains Pnma down to 98K.

Fig.3. Microstructure (a) and SAD patterns taken along (b)
[010], and (c) [101] zones of the orthorhombic Pnma phase
taken at 98K.

Fig.4. Microstructure (a) and SAD pattern taken along (b)
[010] zones of the orthorhombic Pnma phase taken at 98K.

CONCLUSION
Based on above observations we conclude that the
multiferroic La
0.70
Bi
0.30
CrO
3
has a long range cento-
symmetric structure with Pnma space-group down to
80K and the observed ferroelectricity in this system
may be due to the presence on local non-
centrosymmetry as proposed for YCrO3 and LuCrO3.

ACKNOWLEGEMENT

Aga Shahee would like to acknowledge CSIR-India
for financial support.

REFERENCES
1. W. Eerenstein, et al., Nature 442, 759 (2006).
2. N. Fujimura,et la., Appl. Phys. Lett. 69, 1011 (1996)
3. J. I. L. Chen, et al, J. Solid State chem. 177,4-5(2004).
4. C. R. Serrao et al. , Phys. Rev. B 72, 220101R (2005).
5. Aga Shahee, et al. AIP Conf. Proc. 1349, 1239 (2011);
61
Dielectric and Ferroelectric Studies on Lead Free
Piezoelectric KNN Ceramics
P Mahesh
1
, Ajeet Kumar
2
, A R James
2
, D Pamu
1

1
Department of Physics, Indian Institute of Technology Guwahati, Guwahati-39.
2
Defence Metallurgical Research Laboratory, Kanchanbagh, Hyderabad-58.
Abstract. (K
0.5
Na
0.5
)NbO
3
(KNN) ceramics are synthesized by solid state reaction method. The processing parameters
such as calcination and sintering temperatures were optimized to get the stoichiometric KNN ceramics at lower
processing temperatures. The effect of calination temperature on structural, microstructural and dielectric properties was
investigated. The KNN ceramics calcined at 700
o
C and sintered at 950
o
C exhibited the best structural, microstructural,
ferroelectric and dielectric properties. The dielectric studies revealed that that both the dielectric constant and tan of
KNN ceramics as function of temperature exhibited two sharp phase transitions indicating orthorhombic to tetragonal
and ferroelectric tetragonal to paraelectric cubic phases. The prepared ceramics exhibited fine ferroelectric properties of
remnant polarization and coercive field are 8.8C/cm
2
and 11.01KV/cm, respectively.
Keywords: Ferroelectric ceramics, Phase transition, dielectric properties, piezoelectrics.
PACS: 77.22.Gm, 78.20.Ci, 77.80.B-.
INTRODUCTION
Lead-free piezoelectric materials have been studied
due to the environmental and biological advantages
and comparable piezoelectric properties to PZT [1].
Despite its excellent piezoelectric properties, one of
the major disadvantages of PZT is potential lead
volatility at higher temperatures. KNN is currently
considered as a promising candidate of lead-free
piezoelectric materials. KNN is a solid solution of
ferroelectric KNbO
3

and antiferroelectric [2]. KNN
possesses an orthorhombic structure at room
temperature. However, densification of KNN ceramics
is reported to be difficult at low temperatures. The
present study demonstrates the preparation of KNN
ceramics at low temperatures by reducing the initial
particle sizes by mechanochemical synthesis process.
The effect of calcination temperature on structural,
microstructural, dielectric, and electrical properties of
KNN ceramics have been studied systematically.
EXPERIMENTAL PROCEDURE
Samples of KNN ceramics were prepared by
conventional solid-state reaction method from
individual high purity powders (>99.99%) of K
2
CO
3
,
Na
2
CO
3,
and Nb
2
O5. The starting materials were
mixed in accordance with desired stoichiometry of the
KNN

ceramics. A planetary ball mill (Fritsch GmbH,
Germany) was used to mix these powders. The
powders were mixed with proponol and the mixed
powders were dried and calcined at different
temperatures (600
o
C, 700
o
C, 800
o
C and 900
o
C) for
five hours. The calcined powders again grounded for 5
hours and are uniaxially pressed into pellets. These
pellets were sintered at temperature 950
o
C for 5 h. For
the electrical measurements, a silver paste was used
for the electrical contacts. The samples were poled in a
silicon oil bath at 150
o
C by applying the electric field
20kV/cm during 15 min. The phase purity of the
calcined powders and the sintered pellets was
identified by X-Ray Diffractometer (Bruker D8). The
dielectric constant and dielectric loss were measured
using LCR meter (Wayne Kerr Electronics Pvt. Ltd.,
Model 1J43100). A PID temperature controller is used
to control the temperature of the heating assembly up
to 500
o
C. Microstructure was evaluated on polished
samples by using SEM (LEO-1430PV). P-E hysteresis
loops were determined by the aixACCT systems
Germany, at 25Hz near room temperature.
Fig. 1(a) shows the XRD patterns of the KNN
ceramics, calcined at different temperatures and
sintered at 950
o
C for 5 hours. It is observed that all the
AIP Conf. Proc. 1512, 62-63 (2013); doi: 10.1063/1.4790911
62
samples exhibited single orthorhombic phase except
for the sample calcined at 600
o
C. It is also observed
that as the calcination temperature increases the peaks
are broadened and peak position shifted to lower side.
The crystallite sizes of the KNN ceramics are in the
range of 60 nm to 20nm. Chang et al [3] reported the
single phase for the KNN ceramics at 850
o
C. This
shows the importance of mixing initial reagents by
high energy milling in reducing the initial particle size
and uniform mixing for the low temperature synthesis
of KNN ceramics. The smaller particle sizes would
accelerate the chemical reaction between the initial
reagents also reduces the reaction temperature. The
sample calcined at 700
o
C exhibited complete phase
formation and exhibited best microstructural, dielectric
and ferroelectric properties and hence the data related
to this sample was presented in this study. Fig.1 (b)
shows the SEM micrograph of the KNN sample
sintered at 950
o
C for 5h. It shows the grains are in
rectangular shape with dense packing. The average
grain size is found to be 1.5-2m. The relative
densities of the KNN ceramics were measured by
Archimedes method and were in the range of 80-
90.4%. The sample calcined at 700
o
C found exhibit the
maximum density of 4.077g/cc which is 90.4% of the
theoretical density (4.51g/cc).

20 30 40 50 60
700
o
C
2T (Degrees)
I
n
t
e
n
s
i
t
y

(
a
r
b
.

U
n
i
t
s
)
800
o
C
(2
2
0
)
(0
0
2
)
(1
1
2
)
900
o
C (1
1
0
) (0
2
0
)
(0
2
1
)
(0
0
1
) (2
0
0
) (1
1
1
)
(2
2
1
)
(3
1
1
)
(0
2
2
)
(a)

FIGURE 1. (a) XRD patterns of KNN ceramics calcined at
different temperatures and (b) Microstructure calcined at
700
o
o
C for 5 h.

The hysteresis loop (P-E) of the KNN sample is
shown in Fig 2(a). It is found that the values of P
r
and
coercive field were 8.787C/cm
2
and 11.01kV/cm,
respectively. All the samples showed saturation
polarization (Ps) when an electric field of 20kV/cm is
applied. The temperature dependence of dielectric
constant (
r
) and tan of KNN ceramics calcined at
700
o
C, sintered at 950
o
C for 5 h and measured at
different frequencies, is shown in Fig. 2(b). It is
observed that two sharp phase transitions are observed
both in
r
and tan values around 165
o
C and 335
o
C
each respectively representing the orthorhombic to
tetragonal and ferroelectric tetragonal to paraelectric
cubic phase transitions. Ferroelectric to paraelectric
phase transition occur due to the lowest frequency soft
mode [4] tends to zero, this leads the maximum
dielectric constant at T
c
, which can be explained by
LST relation.
-20 -15 -10 -5 0 5 10 15 20
-12
-8
-4
0
4
8
12
(a)
P
o
la
r
iz
a
t
io
n
(
P
C
/c
m
2 )
Electric field (kV/cm)
50 100 150 200 250 300 350 400 450
200
400
600
800
1000
1200
50 100 150 200 250 300 350 400 450
0.0
1.0x10-4
2.0x10-4
3.0x10-4
4.0x10-4
5.0x10-4
6.0x10-4
7.0x10-4
D
i
e
l
e
c
t
r
i
c
c
o
n
s
t
a
n
t
(
H
r )
Temperature(
o
C)
T
anG
Temperature(
o
C)
measured 0.5 MHz
measured 0.75 MHz
measured 1 MHz
(b)

FIGURE 2. (a) P-E loop and (b) Temperature dependent
r

and tan (inset) values as function of frequency of the KNN
ceramics calcined at 700
o
o
C for 5 h.
The transition temperature does not shift to higher
temperatures when the frequency is increased; it
implies that the sample does not exhibit a relaxor
behavior. The tan also shows similar kind of
transition peaks to
r
. The tan increases with the
temperature due to the increase in the mobility of ions
in the sample. The obtained
r
and tan of KNN
ceramics were in the range of 340-1190 and 5.910
-5
-
5.310
-4
, respectively. The decrease in
r
value with
increase in frequency can be attributed to the decrease
in polarization. At low frequencies, all the polarization
mechanism respond easily to the time varying electric
field but as the frequency of the electric field increases
different polarization contributions filters out, as a
result, the net polarization of the material decreases
which leads to the decrease in the value of
r
.

CONCLUSIONS
In conclusion, KNN ceramics are prepared by solid
state reaction method. The structural and dielectric
properties of KNN ceramics showed a profound
dependence on processing parameters. The Phase
transitions from orthorhombic to tetragonal (165
o
C)
and ferroelectric tetragonal to paraelectric cubic
(335
o
C) phase transitions are observed in the present
study.
ACKNOWLEDGMENTS
Authors acknowledge BRNS for the financial support.
REFERENCES
1. E. Cross, Nature 432 24-25 (2004).
2. Haibo Zhang, Shenglin Jiang, and Koji Kajiyoshi, J.
Am. Ceram. Soc., 93 19571964 (2010).
3. Y. Chang, Z. Yang, X. Chao, R. Zhang, X. Li, Mater.
Lett., 61 165-169 (2007).
4. L. Egerton and M. Dillon, J. Am. Ceram. Soc. 42 438-
442 (1959).
63

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AIP CONFERENCE PROCEEDINGS 1512

k are the unit vectors along the incident and

plane) by 0.814 along

Figure 1: Differential Scanning Calorimetry data of pure

x-rays from a rotating anode

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