SURFACE ELECTRONIC STATES OF 18 VALENCE ELECTRON

HALF-HEUSLER SEMICONDUCTORS
Zhiyong Zhu, et al. Adv. Mater. Interfaces 2015, 1400340
Presenter: Hoang Thu Thuy
Introduction

X: (1/4, 1/4, 1/4)

Y Z Y: (1/2, 1/2, 1/2)
X Z: (0, 0, 0)

Half-Heusler alloys

CoTiSb CoNbSb NiTiSn

Fig1. Atomic structures in the a) [001], b) [011], and c) [111],
[111] directions.
 Origin of the gap and Slater-Pauling behavior [*]

Density of states evolution via molecular orbitals[1]

[*] I. Galanakis , P. H. Dederichs , N. Papanikolaou , Phys. Rev. B 2002 , 66 , 134428

[1] Wolfgang G. Zeier et al, Nature Rev. Mater 2016, 1 , 16032
Computational method

Pseudopotential are performed by employing VASP

Exchange-correlation: GGA
Energy cut-off: 270eV
The number of atomic layer: 13 -19 atoms
The structures are fully relaxed with 0.01 1

Alloy Lattice constant theory Lattice constant

calculation experiment [1]
CoTiSb 5.89 5.88
CoNbSn 5.97 5.95
NiTiSn 5.95 5.94

[2]J.Tobola , J. Pierre , S. Kaprzyk , R. V. Skolozdra , M. A. Kouacou , J.Phys.: Condens. Matter 1998 , 10 , 1013 .
Result

Fig2. Electronic density of states of the (001)

surfaces of the half-Heusler semiconductors
XYZ . The surface is terminated by the X layer
for
a) CoTiSb, b) CoNbSn, and c) NiTiSn and by
the YZ layer for d) CoTiSb, e) CoNbSn, and f)
NiTiSn.

Fig3. Electronic density of states of the (011)

surfaces of the half-Heusler semiconductors
XYZ . The surface is terminated by the XYZ
layer for
a) CoTiSb, b) CoNbSn, and c) NiTiSn
Result

Fig4. Electronic density of states

of the (111) surfaces of the half-
Heusler semiconductors XYZ . The
surface is terminated by the X
layer for
a) CoTiSb, b) CoNbSn, and c)
NiTiSn, by the Y layer for d)
CoTiSb, e) CoNbSn, and f) NiTiSn
and by the Z layer for g) CoTiSb,
h) CoNbSn, and i) NiTiSn.
Result

Fig5. Analogous to Figure 4, but for the (111) surfaces.

Result

Table 1. Properties of selected surfaces of CoTiSb, CoNbSn, and NiTiSn: a) magnetic, b) metallic, and c)
half-metallic. Note that there are various surfaces even for the same Miller index due to different
terminations.
Result

Fig6. Phase diagrams of the (001) (first row), (111) (second

row), and (111) (third row) surfaces. The color indicates
the favorable termination and the stability region is
encircled by the three dotted lines, which represent the
upper limits of [ X ], [ Y ], and [ Z ].

The surface free energy

G: Gibbs free energy of thin film

Ni : The number of chemical elements
i : The chemical potential
: The free energy per unit of surface area
Conclusion

Surface states with various physical properties (including half-metallicity, weak to strong spin
polarization of the conduction electrons and nonmagnetic metallic, and semiconducting states) are
realized in CoTiSb, CoNbSn, and NiTiSn depending on the compound and surface type.
For different terminations a specifi c surface in a particular compound can host various electronic
and magnetic properties. Examples are the (111) surfaces of CoTiSb and NiTiSn.