Kittel Solutions AK

Solutions provided here is combined from 6th and 8th edition of Charles Kittel, Introduction to Solid State Physics
exercises, so it is better to take in account problem’s name instead of number - in different editions a set of problems can
be slightly differ for a same chapter. When it is convenient CGS system of units will be used instead of SI.
Contents
1.1 Tetrahedral bonds 3
1.2 Indices of planes 4
1.3 Hcp structure 5
2.1 Interplanar separation 7
2.2 Hexagonal space lattice 9
2.3 Volume of Brillouin zone 11
2.4 Width of diffraction maximum 12
2.5 Structure factor of the diamond 14
2.6 Form factor of atomic hydrogen 15
2.7 Diatomic line 16
3.1 Quantum solid 18
3.2 Cohesive energy of bcc and fcc neon 19
3.3 Solid molecular hydrogen 21
3.4 Possibility of ionic crystals R+ R− 22
3.5 Linear ionic crystal 23
3.6 Cubic ZnS structure 25
3.7 Divalent ionic crystals 27
3.8 Young’s module and Poisson‘s ratio 28
3.9 Longitudinal wave velocity 30
3.10 Transverse wave velocity 31
3.11 Effective shear constant 33
3.12 Determinantal approach 34
3.13 General propagation direction 37
3.14 Stability criteria 39
4.1 Vibrations of square lattice 41
4.2 Monatomic linear lattice 43
4.3 Continuum wave equation 46
1
4.4 Basis of two unlike atoms 47
4.5 Kohn anomaly 49
4.6 Diatomic chain 50
4.7 Atomic vibrations in metal 53
4.8 Soft phonon modes* 54
5.1 Singularity in density of states 57
5.2 Rms thermal dilation of crystal cell 59
5.3 Zero point lattice displacement and strain 60
5.4 Heat capacity of layer lattice 62
5.5 Grüneisen constant* 63
6.1 Kinetic energy of electron gas 65
6.2 Pressure and bulk modulus of an electron gas 66
6.3 Chemical potential in two dimensions 68
6.4 Fermi gases in astrophysics 70
6.5 Liquid He3 71
6.6 Frequency dependence of the electrical conductivity 72
6.9 Static magnetoconductivity tensor 73
6.10 Maximum surface resistance 75
7.1 Square lattice, free electron energies 76
7.2 Free electron energies in reduced zone 77
7.3 Kronig-Penney model 78
2
Problem 1.1: Tetrahedral bonds
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Problem specification
The angles between the tetrahedral bonds of diamond are the same as the angles between the body diagonals of a cube
as in Fig. 12. Use elementary vector analysis to find the value of the angle.
Solution
Elementary vectors for lattice of diamond type(FCC) is:
a~1 = 12 a(−1; 1; 1)
a~2 = 21 a(1; −1; 1)
a~3 = 12 a(1; 1; −1)
To find angle between vectors, it is necessary to refer to vector scalar product:
a~1 ∗ a~2 = |a~1 | ∗ |a~2 | ∗ cosφ

From here angle can be determined as:
a~1 ∗ a~2
cosφ =
|a~1 | ∗ |a~2 |
Scalar product of two vectors is:
a a a2 a2
a~1 ∗ a~2 = (−1; 1; 1) ∗ (1; −1; 1) = (−1 − 1 + 1) = −
2 2 4 4
Product of vectors modules is:
ap 3a2
|a~1 | ∗ |a~2 | = ( (3))2 =
2 4
Determining angle:
2
a~1 ∗ a~2 −a 1
cosφ = = 3a42 = −
|a~1 | ∗ |a~2 | 4
3
1
φ = arccos(− ) = 109.27
3
3
Problem 1.2: Indices of planes
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Consider the planes with indices (100) and (001); the lattice is FCC, and the indices refer to the conventinal cubic
cell. What are the indices of these planes when referred to the primitive axes of Fig. 13?
Solution
To determine plane indices, it is necessary to prolongate axes to intersection with planes.

Points of intersection are shown on figure.
For plane (100) coordinates of intersection will be (2;0;2), which results in Miller index (101).
For plane (001) intersection plane is (0;2;2), thus Miller index is (011)
4
Problem 1.3: Hcp structure
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q
Show that the c/a ratio for an ideal hexagonal close-packed structure is 83 = 1.633. If c/a significantly larger than
this value, the crystal structure may be thought of as composed of planes of closely packed atoms, the planes being loosely
stacked.
Solution
Figure shows hexagonal close packed structure. For first, lets drop a perpendicular from second layer of atoms into base
level.
Next geometrical step will be drawing intersection of medianas.
Finding h (height of equilateral triangle):

r r
1 3
h= a2 − ( a)2 = a
2 4
Using property of equilateral triangle: r
1 1 3 a
d= h= ∗a = √
3 3 4 2 3
5
Now determine cathetus b: r r r
1 1 2 1 4a2 a
b= d2 + ( a)2 = a + a2 = =√
2 4 12 12 3
Half-width of structure height is being calculated as:
r r r
c a2 2 2
= a2 − = a2 = a
2 3 3 3
Thus, c/a ratio is: r r
c 2 8
=2 =
a 3 3
6
Problem 2.1: Interplanar separation
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Consider a plane hkl in a crystal lattice.
a) Prove that the reciprocal lattice vector G = hb1 + kb2 + lb3 is perpendicular to this plane.
2π
b) Prove that the distance between two adjacent planes of the lattice is d(hkl) = |G|
a2
c) Show for a simple cubic lattice that d2 = h2 +k2 +l2
Solution
a) Image shows arbitrary (hkl) plane intersects axes at ( h1 ; k1 ; 1l )

Vector G has coordinates (h; k; l). To prove this part, it is necessary to prove that vectors, which are constructed plane
(hkl) are perpendicular to G.
It it necessary to recall scalar product between G and this vectors.

Taking as an example one pair of vectors, which are determine (hkl) plane:
x~1 = ( h1 ; 0; − 1l )
x~2 = (0; − h1 ; k1 )
Using scalar product property:
~ · x~1 = (h; k; l) · ( 1 ; 0; − 1 ) = 1 + 0 − 1 = 0
G
h l
Same for the second vector:
~ · x~2 = (h; k; l) · (0; − 1 ; 1 ) = 0 − 1 + 1 = 0

G
h k
As dot product between these vectors is 0, then vector G ~ is perpendicular to plane (hkl).
7
b) Lets take a normal vector to plane (hkl). Shortest distance to the plane (hkl) will be:
1
d= a~1 · ~n
h
Normal vector can be determined as:
~
G
~n =
|G|
Finding distance:
1 ~
G 2πh 2π
d= ~a · = =
h |G| ~
h|G| ~
|G|
c) Direct lattice vectors for simple cubic lattice are:
a~1 = a(1; 0; 0)
a~2 = a(0; 1; 0)
a~3 = a(0; 0; 1)
Reciprocal lattice vectors easy to find:

b~1 = 2π
a (1; 0; 0)
b~2 = 2π
a (0; 1; 0)
b~3 = 2π
a (0; 0; 1)
~ is:
Vector G
~ = hb~1 + k b~2 + lb~3
G
Writing condition for distance d:
2π 2π 2π a
d= =q =q =√
~
|G| h2 + k 2 + l2
h2 ( 2π
a )
2 + k 2 ( 2π
a )
2 + l2 ( 2π
a )
2 2π 2 2 2 2
( a ) (h + k + l )
Finally:
a2
d2 =
h2 + k 2 + l2
8
Problem 2.2: Hexagonal space lattice
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The primitive translation vectors of the hexagonal space lattice may be taken as:
√
3
a~1 = (a 2 )~
x + ( a2 )~y
√
3
a~2 = −(a 2 )~
x + ( a2 )~y
a~3 = c~z
√
a) Show that the volume of the primitive cell is ( 23 )a2 c.
b) Show that the primitive translations of the reciprocal lattice are:
b~1 = ( a2π
√ )~
3
x + ( 2π
a )~
y
b~2 = −( a2π
√ )~
3
x + ( 2π
a )~
y
b~3 = ( 2π
c )~
z
so the lattice is its own reciprocal, but with a rotation of axes.

c) Describe and sketch the first Brillouin zone of the hexagonal space lattice.
Solution
a) Volume of the primitive cell is calculated as:

√
a 3 a
0
2 2 √ √ √ √ √

2 2 2

√ a 3 a a 3 a c 3 a c 3 a c 3
V = |a~1 · a~2 × a~3 | = − a 3 a 0 = ∗ ∗c+( ∗a ∗ c) = + =
2 2
2 2 2 2 4 4 2

0 0 c

b) Reciprocal lattice vectors can be found from primitive translation vectors as:
b~1 = 2π a~1a~·2a~×2 ×
a~3
a~3
b~2 = 2π a~1a~·3a~×2 ×
a~1
a~3
b~3 = 2π a~1a~·1a~×2 ×
a~2
a~3
Applying formula for first vector b~1 :

x̂ ŷ ẑ
√

a~2 × a~3 2π √ 4π ac ac 3 2π 2π
b~1 = 2π

= √ ∗ − a 3 a
0 = √ ( x̂ + ŷ) = √ x̂ + ŷ
a~1 · a~2 × a~3 a2 c 3
2 2 a2c 3 2 2 a 3 a
2

0 0 c

9
For second vector:

x̂ ŷ ẑ
√

a~3 × a~1 2π 4π ac ac 3 2π 2π
b~2 = 2π

= √ ∗ 0 0 c = √ (− x̂ + ŷ) = − √ x̂ + ŷ
a~1 · a~2 × a~3 a2 c 3 a2c 3 2 2 a 3 a
2
√

a 3 a
0
2 2
Third vector:

x̂ ŷ ẑ
√ √ √

4π a2 3

a~1 × a~2 2π √ 4π a a 3 a a 3 2π
b~3 = 2π

a~1 · a~2 × a~3
= √
a2 c 3
∗ a 3 a
0 = 2 √ (0 ∗ x̂ + 0 ∗ ŷ + ( 2 ∗ 2 + 2 ∗ 2 )ẑ) = 2 √ ( 2 )ẑ = c ẑ

2 2 2
a c 3 a c 3
√
− a 3 a
0
2 2
c)
Figure shows redrawn hexagonal close packed structure in reciprocal space in 2D. Filled by red color area is first Brillouin
zone.
10
Problem 2.3: Volume of Brillouin zone
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3
Show that the volume of the first Brillouin zone is (2π) Vc , where Vc is the volume of a crystal primitive cell.
Hint: The volume of a Brillouin zone is equal to the volume of the primitive parallelepiped in Fourier space. Recall the
vector identity (~c × ~a) × (~a × ~b) = (~c · ~a × ~b)~a
Solution
Volume of the first Brillouin zone is:
V = |b~1 · b~2 × b~3 |

Volume of the direct lattice:
Vc = |a~1 · a~2 × a~3 |

Reciprocal lattice vectors relation to primitive translation vectors:
b~1 = 2π a~1a~·2a~×2 ×
a~3
a~3
b~2 = 2π a~1a~·3a~×2 ×
a~1
a~3
b~3 = 2π a~1a~·1a~×2 ×
a~2
a~3
Then volume can be found:
(a~2 × a~3 ) · (a~3 × a~1 ) × (a~1 × a~2 )

V = |b~1 · b~2 × b~3 | = (2π)3
|a~1 · a~2 × a~3 |3
Applying proposed identity:
(a~3 × a~1 ) × (a~1 × a~2 ) = (a~3 · a~1 × a~2 )a~1

Then volume can be calculated as:
(a~2 × a~3 ) · (a~3 · a~1 × a~2 )a~1 (a~2 × a~3 ) · (a~1 · a~2 × a~3 )a~1
V = (2π)3 3
= (2π)3
|a~1 · a~2 × a~3 | |a~1 · a~2 × a~3 |3
It is possible to eliminate in numerator and denominator the same values:
(a~2 × a~3 ) · a~1 1 (2π)3

V = (2π)3 = (2π)3
=
|a~1 · a~2 × a~3 |2 |a~1 · a~2 × a~3 | Vc
11
Problem 2.4: Width of diffraction maximum
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We suppose that in a linear crystal there are identical point scattering centers at every lattice
Ppoint ρm = ma, where m is
an integer. By analogy with (20) the total radiation amplitude will be proportional to F = exp(−ima · ∆k). The sum
over M lattice points is
1 − exp(−iM (a · ∆k))
F =
1 − exp(−i(a · ∆k))
by the use of the series
PM −1 1 − xM
m=0 xm =
1−x
a) The scattered intensity is proportional to |F |2 . Show that
1
sin2 M (~a · ∆k)
|F |2 ≡ F ∗ F = 2
1
sin2 (~a · ∆k)
2
b) We know that a diffraction maximum appears when ~a · ∆k = 2πh, where h is an integer. We change ∆k slightly
and define in ~a · ∆k = 2πh + such that gives the position of the first zero in sin2 21 M (~a · ∆k). Show that = 2π
M , so
1
that the width of the diffraction maximum is proportional to M and can be extremely narrow for macroscopic values of
M. The same result holds true for a three-dimensional crystal.
Solution
a) To find |F |2 it is necessary to multiply initial F by a conjugate value:
1 − e−iM (a·∆k) 1 − eiM (a·∆k)

|F |2 ≡ F ∗ F = · =
1 − e−i(a·∆k) 1 − ei(a·∆k)
1 − eiM (~a·∆k) − e−iM (~a·∆k) + e−iM (~a·∆k) · eiM (~a·∆k)
= =
1 − ei(~a·∆k) − e−i(~a·∆k) + e−i(~a·∆k) · ei(~a·∆k)
1 − eiM (~a·∆k) − e−iM (~a·∆k) + 1 2 − eiM (~a·∆k) − e−iM (~a·∆k)
= =
1 − ei(~a·∆k) − e−i(~a·∆k) + 1 2 − ei(~a·∆k) − e−i(~a·∆k)
Using trigonometric equation:
eix + e−ix
cos(x) =
2
Taking out −2 out of numerator and denominator in order to use described above relation:
a·∆k)
iM (~ −iM (~
a·∆k)
2 − eiM (~a·∆k) − e−iM (~a·∆k) 2 − 2( e +e
) 2 − 2cos(M (~a · ∆k)) 1 − cos(M (~a · ∆k))
|F |2 = i(~a ·∆k) −i(~
a ·∆k)
= i(~
a ·∆k)
2
−i(~
a ·∆k)
= =
2−e −e e +e 2 − 2cos(~a · ∆k) 1 − cos(~a · ∆k)
2 − 2( )
2
This trigonometric identities can be useful:
12
1 − 2cos(2x)
sin2 (x) =
2
x 1 − cos(x)
sin2 ( ) =
2 2
Finally, for |F |2 :
1
1 − cos(M (~a · ∆k)) sin2 ( M (~a · ∆k))
2
|F | = = 2
1 − cos(~a · ∆k) 1
sin2 ( (~a · ∆k))
2
b) Writing initial conditions:
1 1
sin( M (~a · ∆k)) = sin( M (2πh + ))
2 2
Further using trigonometric identity:
sin(α + β) = sin α · cos β + cos β · sin α
Applying identity:
1 1 1 1 1 M M
sin( M (2πh + )) = sin( M · 2πh) · cos( M ) + cos( M · 2πh) · sin( M ) = sin(πhM ) · cos( ) + cos(πhM ) · sin( )
2 2 2 2 2 2 2
Equating expression to 0:
M M
sin(πhM ) · cos( ) + cos(πhM ) · sin( )=0
2 2
From here it is clear that first summand is zero, as sin(πhM ) = 0, so it is necessary to investigate second summand:
M
cos(πhM ) · sin( )=0
2
M M
sin( ) = 0; ⇒ = πn
2 2
2πn
=
M
For the given conditions, n = 1:
2π
=
M
13
Problem 2.5: Structure factor of the diamond
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The crystal structure of diamond is described in Chapter 1. The basis consists of eight atoms if the cell is taken as the
conventional cube.
a) Find the structure factor S of this basis.
b) Find the zeros of S and show that the allowed reflections of the diamond structure satisfy v1 + v2 + v3 = 4n, where all
indices are even and n is any integer, or else all indices are odd (Fig. 19).
(Notice that h,k,l may be written for v1 , v2 , v3 and this is often done.)
Solution
Diamond has a face-centered cubic lattice with basis, consisting of:
r~1 = a(0; 0; 0);
r~2 = a( 41 ; 14 ; 14 );
a) Structure factor of diamond lattice is:

~ ~ ~
Sbasis = f e−i·G·r~1 + e−i·G·r~2 = f 1 + e−i·G·r~2
~ and r~2 :
Keep in mind that expressions for G
~ = v1 b~1 + v2 b~2 + v3 b~3 ;
G
1 1 1
r~2 = a~1 + a~2 + a~3 ;
4 4 4
Then, for second summand of structure factor:
~ 1 1 1 π
e−i·G·r~2 = e−i·2π( 4 v1 + 4 v2 + 4 v3 ) = e−i· 2 (v1 +v2 +v3 )
Structure factor of basis is:

π
Sbasis = f 1 + e−i· 2 (v1 +v2 +v3 )
b) Now it is possible to analyze obtained structure factor for diamond. From previous expression it is possible to
determine next:





 0, v1 + v2 + v3 = 2n


Sbasis = (1 ± i)f, v1 + v2 + v3 = 2n + 1






 2f, v1 + v2 + v3 = 4n
14
Problem 2.6: Form factor of atomic hydrogen
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−2r
e a0
For the hydrogen atom in its ground state, the number density is n(r) = πa30
, where a0 is the Bohr radius.
16
Show that the form factor is fG = (4+G2 a20 )2
Solution
Form factor is determined as:
Z ∞ Z ∞ −2r Z ∞ Z ∞
sin Gr e a0 2 sin Gr 4π −2r 4 −2r
fj = 4π n(r)r2 dr = 4π 3 r dr = 3 e a0
r sin Grdr = 3 e a0 r sin Grdr
0 Gr 0 πa0 Gr πa0 G 0 a0 G 0
Now it is possible to introduce sin function by exponentials:
eiGr − e−iGr
sin Gr =
2i
Replacing sin function by above formula:
Z ∞ Z ∞ Z ∞
4 −2r eiGr − e−iGr 2 −2r 2 −2r −2r
fj = 3 e a0
rdr = 3 e a0
(e iGr
−e −iGr
)rdr = 3 (e a0 +iGr − e a0 −iGr )rdr
a0 G 0 2i ia0 G 0 ia0 G 0
General solution for integral is known(for a > 0, n = 0, 1, 2...):
Z ∞
n!
xn e−ax dx =
0 an +1
For example, one part will be look as follows:
Z ∞ Z ∞
2r 2 1!
e− a0 +iGr rdr = e−r( a0 −iG) rdr =
0 0 ( a20 − iG)2
Second integral will be looking as follows:
Z ∞ Z ∞
− a2r −iGr 2 1!
e 0 rdr = e−r( a0 +iG) rdr =
0 0 ( a20 + iG)2
Applying to initial integral:
 
Z ∞
2 −2r
a0 +iGr
−2r
a0 −iGr
2  1 1
fj = (e −e )rdr = 2 −

ia30 G ia30 G
 2 
0 2 2
a0 − iG a0 + iG
Trying to make a ratios difference under a common divisor:
 2 2   
2 2 4 4iG
2  a0 + iG − a0 − iG 2  a20 + a0 − G2 − a42 − 4iG
a0 − G2 
0
fj = 3  = 3 

2 2
ia0 G ia0 G

4 2 4 2
a 2 + G a2 + G
0 0
Simplifying ratio:    
8iG
2  a0  16  1
fj = 2  = 4 

ia30 G
2 
a

4 0 4
a20
+ G2 a2
+ G2
0
To obtain final equation, multiplying ratio for a40 :

 
16  1 16
fj = 2  =

a40 2

4
+ G2 (4 + G2 a20 )
a20
15
Problem 2.7: Diatomic line
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Consider a line of atoms ABAB...AB, with an A-B bond length of 21 a. The form factors are fA , fB , respectively. The
incident beam of x-rays is perpendicular to the line of atoms.
a) Show that the interference condition is nλ = a cos θ, where θ is the angle between the diffracted beam and the line of
atoms.
b) Show that the intensity of the diffracted beam is proportional to |fA − fB |2 for n odd, and to |fA + fB |2 for n even.
c) Explain what happens if fA = fB .
Solution
a) From geometrical interrelation:
~ = |K~f | · sin α = |K~f | · sin(90◦ − θ) = |K~f |(sin 90◦ cos θ − cos 90◦ sin θ) = |K~f | · cos θ
G
In same time, from property of reciprocal lattice for 1D:

2π
G = nb = n ·
a
Now it is possible to combine two results:
2π
n· = |K~f | · cos θ
a
Considering conservation energy law:
~ i | = |K~f | = k = 2π
|K
λ
Finally:
2π 2π
n· = · cos θ
a λ
nλ = a · cos θ
b) Intensity of the diffracted beam is:

I ∝ |SG |2
Structure factor of diatomic chain:
1
SG = fA · e−i2π·0 + fB · e−i2π· 2 n = fA + fB · e−iπn
16
Structure factor is: 

 fA − fB ,
 n is odd
SG =

 fA + fB ,
 n is even
According to relation with structure factor intensity depends as:


 |fA − fB |2 , n is odd


I∝
 |fA + fB |2 , n is even


c) Given condition fA = fB means that these atoms are identical, as they have same form factors. For odd numbers of
n, resulting intensity will be equal to 0, as fA − fB = 0. In case of even numbers, resulting intensity will be equal to 4f .
17
Problem 3.1: Quantum solid
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In a quantum solid the dominant repulsive energy is the zero-point energy of the atoms. Consider a crude one-dimensional
model of crystalline He4 with each He atom confined to a line segment of length L. In the ground state the wave function
within each segment is taken as a half wavelength of a free particle. Find the zero-point kinetic energy per particle.
Solution
Kinetic energy for system will be described as follows:
~2 k 2
E=
2m
Wave vector ~k is equal:

2π
k=
λ
By initial conditions it is clear that:
λ = 2L
Kinetic energy will be equal then:
2
~2 k 2 ~2 ~2 π 2

2π
E= = =
2m 2m 2L 2mL2
18
Problem 3.2: Cohesive energy of bcc and fcc neon
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Using the Lennard-Jones potential, calculate the ratio of the cohesive energies of neon in the bcc and fcc structures (Ans.
0.956). The lattice sums for the bcc structures are:
X
= p−12
ij = 9.11418;
j
X
= p−6
ij = 12.2533;
j
Solution
For FCC structure: X
= p−12
ij = 12.13188;
j
X
= p−6
ij = 14.45392;
j
Total potential energy of the crystal is:

 
1 X σ 12 X σ 6
U = · 4N  − 
2 j
pij R j
pij R
General idea of solution is to calculate potential energies of BCC and FCC structures at equilibrium position, and then
find their ratio.
First, lets calculate for BCC:  
X σ 12 X σ 6
U = 2N  − 
j
pij R j
pij R
Finding values at equilibrium position, for this it is necessary to take a derivative of energy by R and equate it to 0:
dU
=0
dR
σ 12 σ6

dU
= −2N 12 · 9.11418 13 − 6 · 12.2533 7 = 0
dR R R
σ 12 σ6
12 · 9.11418 − 6 · 12.2533 =0
R13 R7
σ 12 σ6
109.3706 13
= 73.5198 7
R R
σ6
= 0.672
R6
Calculating same ratio for FCC:
σ 12 σ6
12 · 12.13188 − 6 · 14.45392 =0
R13 R7
σ 12 σ6
145.58256 13
= 86.72352 7
R R
19
σ6
= 0.59569
R6
Ubcc
Now it is possible to calculate ratio Uf cc :
P 12 P 6
σ σ
Ubcc j pij R − j pij R 9.11418 · (0.672)2 − 12.2533 · 0.672 4.1158 − 8.2342
bcc bcc
=P 12 6 = =
Uf cc σ
P σ 12.13188 · (0.59569)2 − 14.45392 · 0.59569 4.3049 − 8.61
j pij R − j pij R
f cc f cc
Finally, ratio of cohesive energies for neon is:

Ubcc 4.1184
= = 0.9566
Uf cc 4.3051
20
Problem 3.3: Solid molecular hydrogen
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For H2 one finds from measurements on the gas that the Lennard-Jones parameters are = 50 × 10−16 erg and σ = 2.96Å.
Find the cohesive energy in kJ per mole of H2 ; do the calculation for an fcc structure. Treat each H2 molecule as a sphere.
kJ
The observed value of the cohesive energy is 0.751 mol , much less that we calculated, so that quantum corrections must
be very important.
Solution
For an FCC structure it is known that: X
= p−12
ij = 12.13188;
j
X
= p−6
ij = 14.45392;
j
General algorithm to solve this problem is next:

1. Find a minimum of the cohesive energy with values corresponding to FCC lattice.
σ 6
2. Find ratio ( R ) .
3. Insert found ratio to the expression of cohesive energy U(R) and finally evaluate it.
Lets start from first part:
dU
=0
dR
σ 12 σ6

dU
= −2N 12 · 12.13188 13 − 6 · 14.45392 7 = 0
dR R R
σ 12 σ6
12 · 12.13188 13
− 6 · 14.45392 7 = 0
R R
σ 12 σ6
145.58256 = 86.72352
R13 R7
σ 6
The ( R ) ratio is finally:
σ6
= 0.59569
R6
Inserting found values into expression for U(R). (Take into account that value of was converted to Joules units):
 
X σ 12 X σ 6
 = 2·6.022×1023 ·50×10−16 ·10−7 12.13188 · (0.59569)2 − 14.45392 · 0.59569

U (R) = 2N  −
j
p ij R j
pij R
Finally:

J kJ
U (R) = 602.2 · [4.3049 − 8.61] = 602.2 × (−4.3051) = −2592.53 = −2.59253
mol mol
21
Problem 3.4: Possibility of ionic crystals R+ R−
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Imagine a crystal that exploits for binding the coulomb attraction of the positive and negative ions of the same atom or
molecule R. This is believed to occur with certain organic molecules, but it is not found when R is a single atom. Use the
data in Tables 5 and 6 to evaluate the stability of such a form of Na in the NaCl structure relative to normal metallic
sodium. Evaluate the energy at the observed interatomic distance in metallic sodium, and use 0.78 eV as the electron
affinity of Na.
Solution
From tables it is possible to get next parameters:
• One electron ionization energy, ENa atom ionization = 5.14 eV.
• Cohesive energy of a single Na atom is 1.113 eV.
• Nearest-neighbor distance for metallic Na is 3.66 Å.

• Electron affinity energy, ENa electron affinity = 0.78 eV.
• Madelung constant α for NaCl structure is 1.747565.
Expression for potential energy of ionic crystal consisting of 2N ions is (CGS):
N αq 2

ρ
U =− 1−
R0 R0
As ρ is significantly less than R0 , it is possible to neglect second term in parenthesis and obtain for our case(N = 1):
αq 2 1.747565 · (4.803 × 10−10 )2 40.314 · 10−20 40.314 · 10−20

UN a+ N a − = − =− −8
=− −8
=− = −11.014 · 10−12 erg
R0 3.66 × 10 3.66 × 10 3.66 × 10−8
Note that R0 here is taken for metallic Na, as it required from problem specification.
It is more comfortable to convert energy to electron-volts, to compare energies more easily:
UN a+ N a− = −11.014 · 10−12 erg = −11.014 × 10−12 · 6.2415 × 1011 eV = −68.743 × 10−1 eV = −6.87 eV
Cohesive energy of two ions N a+ N a− can be found as:
Ecohesive = UN a+ N a− − ENa atom ionization + ENa electron affinity = 6.87 − 5.14 + 0.78 = 2.51 eV
For a single ion, cohesive energy will be 1.255 eV, which is larger than value for metallic Na 1.113 eV.
22
Problem 3.5: Linear ionic crystal
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A
Consider a line of 2N ions of alternating charge ±q with a repulsive potential energy Rn between nearest neighbors.
a) Show that at the equilibrium separation(CGS):
2N q 2 ln 2

1
U (R0 ) = − 1−
R0 n
b) Let the crystal be compressed so that R0 → R0 (1 − δ). Show that the work done in compressing a unsit length of the
crystal has the leading term 21 Cδ 2 , where(CGS):
(n − 1)q 2 ln 2
C=
R0
2
q
To obtain the results in SI, replace q 2 by 4π 0
. Note: we should not expect to obtain this result from the expression for
U (R0 ), but we must use the complete expression for U(R).
Solution
a) For one-dimensional case, the Madelung constant α is equal to 2 ln 2. General expression for the potential energy is:
αq 2

−R
U (R) = N zλe ρ −
R
In this equation first part represents repulsive potential and second part is responsible for the attractive potential. In our
problem specification we need to use expression RAn as a repulsive potential.
So, expression for the potential energy will be look like:
αq 2

A
U (R) = N −
Rn R
As it is necessary to obtain expression at equilibrium separation, it is necessary to apply it’s condition:

dU
=0
dR
αq 2

nA
N − n+1 + 2 = 0
R0 R0
αq 2 nA
= n+1
R02 R0
Multiplying both sides for R0 :
αq 2 nA
= n
R0 R0
From here:
nAR0
R0n =
αq 2
Inserting this expression for initial expression for U(R):
" #
αq 2 αq 2 Aαq 2 αq 2
2
αq 2 N αq 2 1

A A αq
U (R0 ) = N − = N nAR0 − =N − =N − = −1
R0n R0 αq 2
R0 nAR0 R0 nR0 R0 R0 n
23
Finally inserting value of Madelung constant into last expression:
2N q 2 ln 2 1 2N q 2 ln 2

1
U (R0 ) = −1 =− 1−
R0 n R0 n
b) Idea to prove statement for this part is to use expression for U(R) as was mentioned in note to problem, and expand
expression near U (R0 → R0 (1 − δ)) in form:
0 1 00
U (R)R0 →R0 (1−δ) = U (R0 (1 − δ)) + U (R0 (1 − δ)) · R0 (1 − δ) + U · (R0 (1 − δ))2 + ...
2
dU
Taking into account that fact dR = 0 at equilibrium, so calculating second derivative:
d2 U n(n + 1)A 2αq 2

=N −
dR2 Rn+2 R03
From part a) it is known:

nAR0
R0n =
αq 2
Inserting into our expression to continue:
" #
d2 U n(n + 1)A 2αq 2 (n + 1)αq 2 2αq 2 N αq 2

= N − = N − = (n − 1)
dR2 nAR0 2
αq 2 R0
R03 R03 R03 R03
From above expression of Taylor series it is clear that:
1 d2 U 1 2N ln 2q 2 (n − 1) (n − 1)q 2 ln 2
C= · R02 2 = · R02 3 =
2N dR 2N R0 R0
24
Problem 3.6: Cubic ZnS structure
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Using λ and ρ from Table 7 and the Madelung constants given in the text, calculate the cohesive energy of KCl in the
cubic ZnS structure described in Chapter 1. Compare with the value calculated for KCl in the NaCl structure.
Solution
For first, finding an energy at state of the equilibrium separation:
R0
h i
αq 2
U (R) = N zλe− ρ − R
dU
= 0
dR
R0
h 2
i
N zλ
ρ · e− ρ − αq
R02
= 0
R0
zλ − αq 2
ρ e =
ρ
R02
R0
ραq 2
zλe− ρ = R02
R0
R02 zλe− ρ = ραq 2
R0
ραq 2
R02 e− ρ = zλ
General idea to solve equation is to divide left part on ρ2 :

R02 − Rρ0 αq 2
2
e =
ρ zλρ
In this way it is possible to obtain:
αq 2
x2 e−x =
zλρ
Values of constants are(taken from table data):
αZnS = 1.6381
ρ = 0.326Å
zλNaCl structure = 2.05 · 10−8 erg
As KCl in NaCl structure has z equal to 6, in ZnS structure there is 4 neighboring ions, then zλ for these corrections will
be equal to:
2.05 · 10−8 erg · 4
zλZnS structure = = 1.367 · 10−8 erg
6
Returning to energy expression:
αq 2 1.6381 · (4.803 · 10−10 )2 37.789 · 10−20
x2 e−x = = = = 0.0087474
zλρ 1.367 · 10−8 · 0.326 · 10−8 0.432 · 10−16
This transcendent equation is need to be solved by using numerical methods. Simple program using Python language
is listed below:
25
import math a s m
e p s i l o n = 1 e −10 # Define accuracy

left = 0 # L e f t boundary o f x
r i g h t = 20 # R i g h t boundary o f x
steps = 0 # I t e r a t i o n counter
def f ( x ) :
return m.pow( x , 2 ) ∗ m. exp(−x ) − 0 . 0 0 8 7 4 7 4 # D e f i n e f u n c t i o n h e r e
while ( r i g h t − l e f t ) > f l o a t ( e p s i l o n ) :
center = ( l e f t + right ) / float (2)
val = f ( center ) ∗ f ( right )
i f ( val < 0):
l e f t = float ( center )
else :
right = float ( center )
steps = steps + 1
print ” R e s u l t = ” , c e n t e r , ”by” , s t e p s , ” i t e r a t i o n s ”
By result of these calculations we have:
x = 9.17111692812
From our notation it is clear that:
R0
x= = 9.17111692812
ρ
From here R0 can be evaluated:
R0 = 9.17111692812 · 0.326 · 10−8 cm = 2, 989Å
At equilibrium separation it is possible to calculate energy between pair of ions:
N αq 2 1.6381 · (4.803 · 10−10 )2 0.326 · 10−8

ρ
Utot = − 1− =− 1 −
R0 R0 2.989 · 10−8 2.989 · 10−8
Finally for KCl in Zns structure:
37.789 · 10−20
Utot = − · 0, 89 = 11.252 · 10−12 erg
2.989 · 10−8
Now calculte for KCl in NaCl structure:
1.747565 · (4.803 · 10−10 )2 0.326 · 10−8

Utot = − − 1− = 11.483 · 10−12 erg
3.147 · 10−8 3.147 · 10−8
From this results it is seems that cohesive energies at equilibrium separation for KCl at different lattice configurations -
NaCl and ZnS are very similar.
26
Problem 3.7: Divalent ionic crystals
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Barium oxide has the NaCl structure. Estimate the cohesive energies per molecule of the hypothetical crystals Ba+ O−
and Ba++ O−− referred to separated neutral atoms. The observed nearest-neighbor internuclear distance is R0 = 2.76Å;
the first and second ionization potentials of Ba are 5.19 and 9.96 eV; and the electron affinities of the first and second
electrons added to the neutral oxygen atom are 1.5 and -9.0 eV. The first electron affinity of the neutral oxygen atom
is the energy released in the reaction O + e → O− . The second electron affinity is the energy released in the reaction
O− + e → O−− . Which valence state do you predict will occur? Assume R0 is the same for both forms, and neglect the
repulsive energy.
Solution
Cohesive energy at equilibrium separation can be determined by expression:
N αq 2

ρ
Utot = − 1−
R0 R0
ρ
Neglecting repulsive energy means that term can be removed thus giving:
R0
N αq 2
Utot = −
R0
Next it is necessary to calculate cohesive energies for barium oxide of two valence states and compare cohesive energies.
Value of N is equal to one pair of ions, thus N = 1.
1) Ba+ O−
N αq 2 1.747565 · (4.803 · 10−10 )2 40.314 · 10−20

Utot = − =− −8
=− = −14.607 · 10−12 erg
R0 2.76 · 10 2.76 · 10−8
More useful to convert into electron-volts and take a module of energy:
Utot = 14.607 · 10−12 erg · 6.2415 · 1011 = 91.167 · 10−1 eV = 9.116 eV
Calculating energy to form specified ionic crystal from neutral atoms of barium and oxygen:
Ecohesive = 9.116 eV − 5.19 eV + 1.5 eV = 5.426 eV
Doing the same with valence = 2:
2) Ba++ O−−
N αq 2 1.747565 · (2 · 4.803 · 10−10 )2

Utot = − =− = −58.428 · 10−12 erg = −36.467 eV
R0 2.76 · 10−8
Final energy expression is:
Ecohesive = 36.467 eV − 5.19 eV − 9.96 eV + 1.5 eV − 9.0 eV = 13.817 eV
From these calculations it is obvious that divalent barium oxide has higher cohesive energy, thus ionic crystal of Ba++ O−−
is more stable than single-valence BaO.
27
Problem 3.8: Young’s module and Poisson‘s ratio
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A cubic crystal is subject to tension in the [100] direction. Find expressions in terms of the elastic stiffnesses for Young’s
modulus and Poisson’s ratio as defined in Fig. 21.
Solution
From problem specification we know that object is subject to tension in direction [100], which means that from 6
components of the stress we will have only one non-zero component linked with X direction:
Xx 6= 0
As Yy , Zz , Yz , Zx , Xy are equal to 0 (no stress in these directions), then it is clear from (37) and (38) that present strain
is:
exx = S11 Xx
Young’s modulus is defined as a stress/strain ratio. Using definition and previous expression to obtain:
Xx Xx 1
E= = =
exx S11 Xx S11
Now to determine Young’s modulus it is necessary to obtain expression for S11 . It is possible, if we use (51):
1
C11 − C12 =
S11 − S12
1
C11 + 2C12 =
S11 + 2S12
Then we can obtain from these relations:
1 1
S11 − S12 = , ⇒ S12 = S11 −
C11 − C12 C11 − C12
1 1 S11
S11 + 2S12 = , ⇒ S12 = −
C11 + 2C12 2(C11 + 2C12 ) 2
Equating two expressions for S12 to determine S11 :
1 1 S11
S11 − = −
C11 − C12 2(C11 + 2C12 ) 2
28
Gathering S11 in one part of expression:
S11 1 1
S11 + = +
2 C11 − C12 2(C11 + 2C12 )
Processing:
3S11 1 1
= +
2 C11 − C12 2(C11 + 2C12 )
2 1
3S11 = +
C11 − C12 C11 + 2C12
2 (C11 + 2C12 ) + (C11 − C12 )
3S11 =
(C11 − C12 ) (C11 + 2C12 )
3C11 + 3C12
3S11 =
(C11 − C12 ) (C11 + 2C12 )
C11 + C12
S11 =
(C11 − C12 ) (C11 + 2C12 )
C11 + C12
S11 = 2 +C C 2
C11 11 12 − 2C12
Now it is easy to find Young’s modulus:
Xx 1 C 2 + C11 C12 − 2C12

2
E= = = 11
exx S11 C11 + C12
strain in Y direction
By definition, Poisson’s ratio is equal to :
strain in X direction
eyy S21 Xx S21
ν= = =
exx S11 Xx S11
Instead of S21 it is possible to substitute S12 (S21 = S12 by symmetry) for a cubic crystal:
S12
ν=
S11
Determining S12 :
1
S12 = S11 −
C11 − C12
C11 + C12 1
S12 = −
(C11 − C12 ) (C11 + 2C12 ) C11 − C12
C11 + C12 − (C11 + 2C12 )
S12 =
(C11 − C12 ) (C11 + 2C12 )
C12
S12 = −
(C11 − C12 ) (C11 + 2C12 )
Returning back to the Poisson’s ratio:
C12
−
eyy S12 (C11 − C12 ) (C11 + 2C12 ) C12
ν= = = =−
exx S11 C11 + C12 C11 + C12
(C11 − C12 ) (C11 + 2C12 )
29
Problem 3.9: Longitudinal wave velocity
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v
u1
u (C11 + 2C12 + 4C44 )
t3
Show that the velocity of a longitudinal wave in the [111] direction of a cubic crystal is given by vx =
ρ
iK(x + y + z)
√
Hint: For such a wave u = v = w. Let u = u0 e 3 e−iωt , and use Eq. (57a).
Solution
Using hint, let consider wave propagating as:
iK(x + y + z)
√
u = u0 e 3 e−iωt
Equation (57a) is:

∂2u ∂2u ∂2u ∂2u ∂2v ∂2w

ρ 2
= C11 2 + C44 + 2 + (C12 + C44 ) +
∂t ∂x ∂y 2 ∂z ∂x∂y ∂x∂z
Calculating derivatives assuming that u = v = w (as exponent in differential is exponent, same exponential part will be
canceled):
K2 K2 K2 K2 K2

−ω 2 ρ = C11 − + C44 − − + (C12 + C44 ) − −
3 3 3 3 3
2 2 2

K 2K 2K
−ω 2 ρ = C11 − + C44 − + (C12 + C44 ) −
3 3 3
2 2
2
2

K 2K 2K 2K
ω 2 ρ = C11 + C44 + C12 + C44
3 3 3 3
3ω 2 ρ = K 2 C11 + 2K 2 C12 + 4K 2 C44
K 2 (C11 + 2C12 + 4C44 )
ω2 =
s 3ρ
K 2 (C11 + 2C12 + 4C44 )
ω =
3ρ
Velocity of wave propagation:
s
K 2 (C11 + 2C12 + 4C44 ) s
ω 3ρ C11 + 2C12 + 4C44
v= = =
K K 3ρ
30
Problem 3.10: Transverse wave velocity
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v
u1
u (C11 − C12 + C44 )
t3
Show that the velocity of transverse waves in the [111] direction of a cubic crystal is given by vx =
ρ
Hint: See Problem 9.
Solution
For transversal wave it is essential that one wave function should be equal to zero and other two are opposite. Then
solution can go by few ways:
1)v = −w
u = 0
and using expression (57b)
2)w = −u
v = 0
and using expression (57c)
Expressions for these waves are:

iK(x + y + z)
√
w = w0 e 3 e−iωt
iK(x + y + z)
√
u = u0 e 3 e−iωt
Lets demonstrate solution for variant 2), using expression (57c):
∂2ω ∂2ω
2
∂ ω ∂2ω
2
∂2v

∂ u
ρ 2 = C11 2 + C44 + + (C12 + C44 ) +
∂t ∂z ∂x2 ∂y 2 ∂x∂z ∂y∂z
Calculating derivatives taking into account different signs of functions:
K2 K2 K2
2
K
−ω 2 ρ = C11 − + C44 − − + (C12 + C44 )
3 3 3 3
2 2
2
K 2K K
−ω 2 ρ = C11 − + C44 − + (C12 + C44 )
3 3 3
2 2
2 2
K 2K K K
ω 2 ρ = C11 + C44 − C12 − C44
3 3 3 3
3ω 2 ρ = K 2 C11 − K 2 C12 + K 2 C44
K 2 (C11 − C12 + C44 )
ω2 =
s 3ρ
2
K (C11 − C12 + C44 )
ω =
3ρ
31
Expression for velocity of wave propagation:
s
K 2 (C11 − C12 + C44 ) s
ω 3ρ C11 − C12 + C44
v= = =
K K 3ρ
32
Problem 3.11: Effective shear constant
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Show that the shear constant 21 (C11 − C12 ) in a cubic crystal is defined by setting exx = −eyy = 21 e and all other strains
equal to zero, as in Fig. 22.
Hint: Consider the energy density (43); look for a C 0 such that U = 12 C 0 e2
Solution
Lets write expression for U (43):
1 1
U= C11 (e2xx + e2yy + e2zz ) + C44 (e2yz + e2zx + e2xy ) + C12 (eyy ezz + ezz exx + exx eyy )
2 2
From problem specification it is known that we have only deformations exx , eyy , so working with expression for energy in
this case:
1 1
U = C11 (e2xx + e2yy + e2zz ) + C44 (e2yz + e2zx + e2xy ) + C12 (eyy ezz + ezz exx + exx eyy )
2 2
1
U = C11 (e2xx + e2yy ) + C12 (exx eyy )
2
Taking into account initial conditions:

1 1 2 1 2 1 2 1 1 2 1 2 1 2 1 1
U = C11 ( e + e ) + C12 (− e ) = C11 · e − e C12 = e C11 − C12
2 4 4 4 2 2 4 2 2 2
Finally, to get expression in requested form U = 12 C 0 e2 :

1 1 1 1 1
U = e2 C11 − C12 = (C11 − C12 ) e2
2 2 2 2 2
33
Problem 3.12: Determinantal approach
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It is known that an R-dimensional square matrix with all elements equal to unity has roots R and 0, with the R occurring
once and the zero occurring R-1 times. If all elements have the value p, then the roots are Rp and 0.
a) Show that if the diagonal elements are q and all other elements are p, then there is one root equal to (R − 1)p + q and
R − 1 roots equal to q − p.
b) Show from the elastic equation (57) for a wave in the [111] direction of a cubic crystal that the determinantal equation
which gives ω 2 as a function of K is  
 q − ω2 ρ p p 
 
 
 p q − ω2 ρ p =0
 
 
 
p p q − ω2 ρ
1 2 1
where q = K (C11 + 2C44 ) and p = K 2 (C12 + C44 ). This expresses condition that three linear homogeneous algebraic
3 3
equations for the three displacement components u, v, w have a solution. Use the result of part (a) to find the three roots
of ω 2 ; check with the results given for Problems 9 and 10.
Solution
a) Lets start from initial matrix:  
 q p p 
 
 
 p q p 
 
 
 
p p q
It is possible to make a diagonal matrix from initial by subtracting p from each row:
 
 q−p 0 0 
 
 
 0
 q−p 0 

 
 
0 0 q−p
Now we have a diagonal matrix, so it is possible to use matrix properties described in problem specification:
λ − (q − p) = 0
λ − (q − p) = Rp
Here used also a common rule to obtain characteristic matrix equation, from which it is easy to determine roots:
λ = q−p
λ = Rp + (q − p) = p(R − 1) + q
34
b) For proposed conditions, waves propagation are:
u = u0 ei(Kx x+Ky y+Kz z−ωt)
v = v0 ei(Kx x+Ky y+Kz z−ωt)
w = w0 ei(Kx x+Ky y+Kz z−ωt)
Vectors projections obey rule:

Kx2 + Ky2 + Kz2 = K2
K
Kx = Ky = Kz = √
3
Thus, plane waves can be written as:
K
i√ (x+y+z−ωt)
u = u0 e 3
K
i√ (x+y+z−ωt)
v = v0 e 3
K
i√ (x+y+z−ωt)
w = w0 e 3
Equations (57) are:
∂2u ∂2u
2
∂ u ∂2u
2
∂2w

∂ v
ρ 2 = C11 2 + C44 + 2 + (C12 + C44 ) +
∂t ∂x ∂y 2 ∂z ∂x∂y ∂x∂z
∂2v ∂2v ∂2v ∂2v ∂2u ∂2w

ρ 2 = C11 2 + C44 + + (C 12 + C44 ) +
∂t ∂y ∂x2 ∂z 2 ∂x∂y ∂y∂z
∂2w 2
2 2
2
∂2v

∂ w ∂ w ∂ w ∂ u
ρ 2 = C11 2 + C44 + + (C12 + C44 ) +
∂t ∂z ∂x2 ∂y 2 ∂x∂z ∂y∂z
Inserting expressions for waves into equations (57) consequently:
K2 2K 2 K2 K2

2
−ω ρu = − C11 u − C44 u + (C12 + C44 ) − v− w
3 3 3 3
2 2 2 2

K 2K K K
−ω 2 ρv = − C11 v − C44 v + (C12 + C44 ) − u− w
3 3 3 3
K2 2K 2 K2 K2

−ω 2 ρw = − C11 w − C44 w + (C12 + C44 ) − u− v
3 3 3 3
K2 2K 2 K2 K2
0 = −ω 2 ρu + C11 u + C44 u + v(C12 + C44 ) + w(C12 + C44 )
3 3 3 3
K2 2K 2 K2 K2
0 = −ω 2 ρv + C11 v + C44 v + u(C12 + C44 ) + w(C12 + C44 )
3 3 3 3
K2 2K 2 K2 K2
0 = −ω 2 ρw + C11 w + C44 w + u(C12 + C44 ) + v(C12 + C44 )
3 3 3 3

1 1 2 1 2
0 = u −ω 2 ρ + K 2 (C11 + 2C44 ) + v K (C12 + C44 ) + w K (C12 + C44 )
3 3 3

1 2 2 1 2 1 2
0 = u K (C12 + C44 ) + v −ω ρ + K (C11 + 2C44 ) + w K (C12 + C44 )
3 3 3

1 2 1 2 1
0 = u K (C12 + C44 ) + v K (C12 + C44 ) + w −ω 2 ρ + K 2 (C11 + 2C44 )
3 3 3
35
It is possible to define now determinantal equation:
 
1 1 2 1 2
 −ω 2 ρ + K 2 (C11 + 2C44 ) K (C12 + C44 ) K (C12 + C44 )
3 3 3

 
 1 2 1 1 2 
=0
 K (C12 + C44 ) −ω 2 ρ + K 2 (C11 + 2C44 ) K (C12 + C44 )
3 3 3
 
 
 1 2 1 2 1 
K (C12 + C44 ) K (C12 + C44 ) −ω 2 ρ + K 2 (C11 + 2C44 )
3 3 3
1 2 1
If we replace by q = K (C11 + 2C44 ) and p = K 2 (C12 + C44 ):
3 3
 
 −ω 2 ρ + q p p 
 
 
 p −ω 2 ρ + q p =0
 
 
 
p p −ω 2 ρ + q
To find roots it is possible to use expressions for q and p:

1 2 1 1
λ=q−p= K (C11 + 2C44 ) − K 2 (C12 + C44 ) = K 2 (C11 − C12 − C44 )
3 3 3
This was a trivial root of characteristic matrix equation which describe transverse wave propagation in [111] direction.
For longitudinal waves(R=3):
1 2 1 1
λ = p(R − 1) + q = 2p + q = K (2C12 + 2C44 ) + K 2 (C11 + 2C44 ) = K 2 (C11 + 2C12 + 4C44 )
3 3 3
Obtained result fully agree results from previous problems.
36
Problem 3.13: General propagation direction
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a) By substitution in (57) find the determinantal equation which expresses the condition that the displacement
R(r) = [u0 x̂ + v0 ŷ + ω0 ẑ]ei(K·r−ωt)
be a solution of the elastic wave equations in a cubic crystal.
b) The sum of the roots of a determinantal equation is equal to the sum of the diagonal elements aii . Show from
part (a) that the sum of the squares of the three elastic wave velocities in any direction in a cubic crystal is equal to
(C11 + 2C44 )/ρ. Recall that vs2 = ω 2 /K 2 .
Solution
For case of general propagation direction:
Kx 6= Ky 6= Kz
Plane waves are described as:
u = u0 ei(Kx x+Ky y+Kz z−ωu t)
v = v0 ei(Kx x+Ky y+Kz z−ωv t)
w = w0 ei(Kx x+Ky y+Kz z−ωw t)
Equations (57) are:
∂2u ∂2u
2
∂ u ∂2u
2
∂2w

∂ v
ρ = C11 + C44 + + (C 12 + C44 ) +
∂t2 ∂x2 ∂y 2 ∂z 2 ∂x∂y ∂x∂z
∂2v 2
2
∂2v
2
∂2w

∂ v ∂ v ∂ u
ρ 2 = C11 2 + C44 + 2 + (C12 + C44 ) +
∂t ∂y ∂x2 ∂z ∂x∂y ∂y∂z
∂2w ∂2w ∂2w ∂2w ∂2u ∂2v

ρ 2 = C11 2 + C44 + + (C 12 + C44 ) +
∂t ∂z ∂x2 ∂y 2 ∂x∂z ∂y∂z
37
Calculating:
−ωu2 ρu = −C11 Kx2 u + C44 (−Ky2 − Kz2 )u + (C12 + C44 )(−Kx Ky v − Kx Kz w)
−ωv2 ρv = −C11 Ky2 v + C44 (−Kx2 − Kz2 )v + (C12 + C44 )(−Kx Ky u − Ky Kz w)
2
−ωw ρw = −C11 Kz2 w + C44 (−Kx2 − Ky2 )w + (C12 + C44 )(−Kx Kz u − Ky Kz v)
0 = −ωu2 ρu + C11 Kx2 u + C44 (Ky2 + Kz2 )u + (C12 + C44 )(Kx Ky v + Kx Kz w)
0 = −ωv2 ρv + C11 Ky2 v + C44 (Kx2 + Kz2 )v + (C12 + C44 )(Kx Ky u + Ky Kz w)
2
0 = −ωw ρw + C11 Kz2 w + C44 (Kx2 + Ky2 )w + (C12 + C44 )(Kx Kz u + Ky Kz v)
0 = u(−ωu2 ρ + C11 Kx2 + C44 (Ky2 + Kz2 )) + v(Kx Ky (C12 + C44 )) + w(Kx Kz (C12 + C44 ))
0 = u(Kx Ky (C12 + C44 )) + v(−ωv2 ρ + C11 Ky2 + C44 (Kx2 + Kz2 )) + w(Ky Kz (C12 + C44 ))
2
0 = u(Kx Kz (C12 + C44 )) + v(Ky Kz (C12 + C44 )) + w(−ωw ρw + C11 Kz2 w + C44 (Kx2 + Ky2 ))
Getting determinantal equation:

 
 C11 Kx2 + C44 (Ky2 + Kz2 ) − ωu2 ρ Kx Ky (C12 + C44 ) Kx Kz (C12 + C44 ) 
 
 
 Kx Ky (C12 + C44 ) C11 Ky2 + C44 (Kx2 + Kz2 ) − ωv2 ρ Ky Kz (C12 + C44 ) =0
 
 
 
Kx Kz (C12 + C44 ) Ky Kz (C12 + C44 ) 2
C11 Kz2 + C44 (Kx2 + Ky2 ) − ωw ρ
Sum of determinantal equation root is equal to sum of diagonal elements:
2
C11 Kx2 + C44 (Ky2 + Kz2 ) + C11 Ky2 + C44 (Kx2 + Kz2 ) + C11 Kz2 + C44 (Kx2 + Ky2 ) − ρ(ωu2 + ωv2 + ωw )=0
2
ρ(ωu2 + ωv2 + ωw ) = C11 (Kx2 + Ky2 + Kz2 ) + 2C44 (Kx2 + Ky2 + Kz2 )
Next identities are valid:

Kx2 + Ky2 + Kz2 = K2
ωu2 + ωv2 + ωw
2
= ω2
vu2 + vv2 + vw
2
= vs2
Obtaining:
ω 2 ρ = K 2 (C11 + 2C44 )
Recalling identity vs2 = ω 2 /K 2 :
K 2 (C11 + 2C44 )
ω2 ρ C11 + 2C44
vs2 = 2 = =
K K2 ρ
38
Problem 3.14: Stability criteria
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The criterion that a cubic crystal with one atom in the primitive cell be stable against small homogeneous is that the energy
density (43) be positive for all combinations of strain components. What restrictions are thereby imposed on the elastic
stiffness constants? (In mathematical language the problem is to find the conditions that a real symmetric quadratic form
should be positive definite. The solution is given in books on algebra; see also Korn and Korn, Mathematical Handbook,
McGraw-Hill, 1961, Sec.13.5-6.).
2 2
Answer : C44 > 0, C11 > 0, C11 − C12 > 0 and C11 + 2C12 > 0.
For an example of the instability which results when C11 ∼ = C12 , see L.R. Testardi Phys. Rev. Letters 15, 250(1965).
Solution
Elastic stiffness matrix for a cubic crystal is:
 
 C11 C12 C12 0 0 0 
 
 
 C C11 C12 0 0 0 
 12 
 
 
 C C12 C11 0 0 0 
 12 
 
 
 0 0 0 C44 0 0 
 
 
 
 0 0 0 0 C44 0 
 
 
 
0 0 0 0 0 C44
To prove that a real symmetric quadratic form should be positive definite, it is necessary to prove that by given coefficients
all minors of elastic stiffness matrix will be positive. It is seen that only independent minors are on main diagonal of
matrix, because of it‘s configuration. So, starting from first minor:
C11 > 0
This statement is obvious, as here only one component and it is necessary to be positive. Next minor:
 
 C11 C12 
 >0
 
C12 C11
From here it is seen that:

2 2 2 2
C11 − C12 > 0 → C11 > C12
Third minor:  
 C11 C12 C12 
 
 
>0
 C C11 C12 
 12
 
 
C12 C12 C11
Calculating:
3 3 3 2 2 2
C11 + C12 + C12 − C11 C12 − C11 C12 − C11 C12 > 0
(C11 − C12 )2 (C11 + 2C12 ) > 0
39
From here:
C11 + 2C12 > 0
Further it is seen that last will be a multiplication of C11 on C44 , as C11 > 0, then C44 must be also greater than 0.
Summarize conditions:
C11 > 0
2 2
C11 > C12
C11 + 2C12 > 0
C44 > 0
40
Problem 4.1: Vibrations of square lattice
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We consider transverse vibrations of a planar square lattice of rows and columns of identical atoms, and let ul,m denote
the displacement normal to the plane of the lattice of the atom in the lth column and mth row (Fig.13). The mass of
each atom is M. Assume force constants such that the equation of motion is
d2 ul,m
M = C[(ul+1,m + ul−1,m − 2ul,m ) + (ul,m+1 + ul,m−1 − 2ul,m )]
dt2
a) Assume solutions of the form
ul,m = u(0)ei(lKx a+mKy a−ωt)

where a is the spacing between nearest-neighbor atoms. Show that the equation of motion is satisfied if
ω 2 M = 2C(2 − cos Kx a − cos Ky a)
This is the dispersion relation for the problem.
b) Show that the region of K space for which independent solutions exist may be taken as a square of side 2π/a.
This is the first Brillouin zone of the square lattice. Sketch ω versus K for K = Kx with Ky = 0, and for Kx = Ky .
Solution
a) For this part assuming solution in next form:
ul,m = u(0)ei(lKx a+mKy a−ωt)
Inserting into initial expression:
−M ω 2 ul,m = C[(ul+1,m + ul−1,m − 2ul,m ) + (ul,m+1 + ul,m−1 − 2ul,m )]
Now it is possible to establish next relations:
ul+1,m = ul,m · eiKx a
ul−1,m = ul,m · e−iKx a
ul,m+1 = ul,m · eiKy a
ul,m−1 = ul,m · e−iKx a
41
Lets rewrite expression using this properties:
−M ω 2 ul,m = Cul,m (eiKx a + e−iKx a − 2 + eiKy a + e−iKy a − 2)
−M ω 2 = C(eiKx a + e−iKx a + eiKy a + e−iKy a − 4)
eix +e−ix
cos x = 2 ⇒
−M ω 2 = C(2 cos Kx a + 2 cos Ky a − 4)
−M ω 2 = 2C(cos Kx a + cos Ky a − 2)
M ω2 = 2C(2 − cos Kx a − cos Ky a)
π π π π
b) Independent solutions exist only within first Brillouin zone, which has range [− , ] and range r = + . Described
a a a a
2D lattice is cubic lattice, so in directions m and l lattice constant is same and equal to a. Area of reciprocal lattice is
will be multiplication of ranges of first Brillouin zone. It is easy to see that it will be:
2
2π 2π 2π
S =r·r = · =
a a a
For case when K = Kx and Ky = 0 plot will be looking as on Figure 4.
For case when Kx = Ky it is possible to obtain next expression for law of motion:
M ω2 = 2C(2 − 2 cos Kx a)
8C
ω2 = sin2 12 Kx
M
So only difference from previous case will be that curve will be slightly lower than previous line as it obvious from
expression.
42
Problem 4.2: Monatomic linear lattice
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Consider a longitudinal wave
us = u cos(ωt − sKa)
which propagates in a monatomic linear lattice of atoms of mass M, spacing a, and nearest-neighbor interaction C.
a) Show that the total energy of the wave is
E = 12 M 2
+ 21 C − us+1 )2
P P
s (dus /dt) s (us
where s runs over all atoms.

b) By substitution of us in this expression, show that the time-average total energy per atom is
1 2 2
4Mω u + 21 C(1 − cos Ka)u2 = 12 M ω 2 u2
where in the last step we have used the dispersion relation (9) for this problem.
Solution
a) Classical representation of energy is:
E = Ekinetic + Epotential
Kinetic energy of moving with velocity v body of mass m is:
1
Ek = mv 2
2
If we take as m the mass of one particle M and sum over all atoms, it is obvious:
1 X 2 1 X
Ek = M v = M (dus /dt)2
2 s
2 s
Potential energy of monatomic chain can be described well in harmonic oscillator approximation(in case of longitudinal
wave):
F = −kx
dEp
F = −
dx
dEp = −F dx = kxdx
Rx 1 2
Ep = k 0
kxxdx =
2
Here k is force constant C, and displacement x can be represented as strain between plane us and us+1 :
1 X 2 1 X
Ep = C x = C (us − us+1 )2
2 s
2 s
Thus, total energy can be written as:

1 X 1 X
E = Ek + Ep = M (dus /dt)2 + C (us − us+1 )2
2 s
2 s
43
b) To demonstrate this part, for first need to insert us into expression, find kinetic energy, describe potential energy and
finally sum these energies to find total energy. Lets proceed with kinetic energy:
1 X 1 1
Ek = M (dus /dt)2 = M (−ωu cos(ωt − sKa))2 = M ω 2 u2 (cos(ωt − sKa))2
2 s
2 2
Time-average value of cos2 x = 12 , so kinetic energy is:
1 1 1 1
Ek = M ω 2 u2 (cos(ωt − sKa))2 = M ω 2 u2 · = M ω 2 u2
2 2 2 4
Now it is necessary to work with potential energy. Displacements are:
us = u cos(ωt − sKa)
us+1 = u cos[(ωt − sKa) − ka]
Lets define:
α = ωt − sKa
β = Ka
So, displacements can be restated as:

us = u cos(α)
us+1 = u cos(α − β)
Expanding parenthesis gives:
(us − us+1 )2 = u2 cos2 α − 2u2 cos α cos(α − β) + u2 cos2 (α − β)
cos(α − β) = cos α cos β − sin α sin β
(us − us+1 )2 = u2 [cos2 α − 2 cos α cos(α − β) + cos2 (α − β)] =
= u2 [cos2 α − 2 cos α(cos α cos β − sin α sin β) + (cos α cos β − sin α sin β)2 ] =
= u2 [cos2 α − 2 cos2 α cos β + 2 cos α sin α sin β + (cos2 α cos2 β − 2 cos α cos β sin α sin β + sin2 α sin2 β)] =
To make expression simpler, it is necessary to take into account time-average values of functions:
hcos2 αi = hsin2 αi = 1
2
hsin α cos αi = 0
(us − us+1 )2 = u2 [ 21 − cos β + 1

2 cos2 β + 1
2 sin2 β] =
= u2 [ 21 − cos β + 12 (cos2 β + sin2 β)]
= u2 [1 − cos β]
So, potential energy will be expressed as:

1 X 1 1
Ep = C (us − us+1 )2 = Cu2 (1 − cosβ) = Cu2 (1 − cosKa)
2 s
2 2
44
Total energy is a sum of kinetic and potential energy:
1 1
E = Ek + Ep = M ω 2 u2 + Cu2 (1 − cosKa)
4 2
Now it is possible to use expression (7) as it more convenient than (9) as we have cos function:
2C
ω2 = M (1 − cos Ka)
1 2 1 2 2
2 Cu (1 − cosKa) → 4Mω u
According to this total energy is:

1
E = 2 2
4Mω u + 41 M ω 2 u2 = 12 M ω 2 u2
Final expression then:

1 1 1
M ω 2 u2 + Cu2 (1 − cos Ka) = M ω 2 u2
4 2 2
45
Problem 4.3: Continuum wave equation
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Show that for long wavelengths the equation of motion (2) reduces to the continuum elastic wave equation
∂2u 2
2∂ u
= v
∂t2 ∂x2
where v is the velocity of sound.
Solution
Equation of motion (2) is:
d2 us
M = C(us+1 + us−1 − 2us )
dt2
In left side we have already a time derivative of us , so need to rewrite right part. In continuum approximation we state
that distance a between planes is very small, so it is possible to expand right part into Taylor series near planes boundary:
∂u 1 ∂2u 2
us+1 = us+a = u(s) + a+ a + ...
∂x 2 ∂x2
2
∂u 1∂ u 2
us−1 = us−a = u(s) − a+ a − ...
∂x 2 ∂x2
Inserting values into expression neglecting terms higher than 2 order, and in same time change time differential to partial,
because in this case us will depend on few variables:
∂2u
M = C(us+1 + us−1 − 2u(s))
∂t2
∂2u 1 ∂2u 2 1 ∂2u 2

∂u ∂u
M 2 = C u(s) + a+ a + u(s) − a + a − 2u(s)
∂t ∂x 2 ∂x2 ∂x 2 ∂x2
∂2u
2
∂ u 2
M 2 = C a
∂x ∂x2
∂2u Ca2 ∂ 2 u
=
∂x2 M ∂x2
From other side, it is possible to establish:
dω
v =
dk
r
4C
ω = (1 − cos Ka)
M r r
dω 4C 1 Ca2
v = = cos Ka · a = cos Ka
dk M 2 M
In continuum approximation planes situated so close, so Ka → 0, cos Ka → 1:
r
Ca2
v =
M
2
Ca
v2 =
M
Ca2
So, finally we replace by a v 2 to obtain a classical wave equation in form:
M
∂2u 2
2∂ u
= v
∂x2 ∂x2
46
Problem 4.4: Basis of two unlike atoms
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For the problem treated by (18) to (26), find the amplitude ratios u/v for the two branches at Kmax = π/a. Show that
at this value of K the two lattices act as if decoupled: one lattice remains at rest while the other lattice moves.
Solution
Equations of motion in basis of two types of atoms are:
d2 us
M1 = C(vs + vs+1 − 2us )
dt2
d 2 vs
M2 2 = C(us+1 + us − 2vs )
dt
Solution in form of:
us = ueisKa e−iωt
vs = veisKa e−iωt
Substituting functions into motion equations obtaining:
−M1 ω 2 u = C(v · eisKa e−iωt + v · eisKa e−iωt e−ika − 2u · eisKa e−iωt )
−M2 ω 2 v = C(u · eisKa e−iωt eika + u · eisKa e−iωt − 2v · eisKa e−iωt )
−M1 ω 2 u = Cv(1 + e−ika ) − 2Cu
−M2 ω 2 v = Cu(eika + 1) − 2Cv
π
For this problem K = , so:
a
−M1 ω 2 u = Cv(1 − 1) − 2Cu
−M2 ω 2 v = Cu(−1 + 1) − 2Cv
M1 ω 2 u = 2Cu
M2 ω 2 v = 2Cv
47
Solutions in this case will take form:
2C
ω2 =
M1
2C
ω2 =
M2
Unlike case when K = 0, we see that at boundary of first Brillouin zone these motions are independent each other.
48
Problem 4.5: Kohn anomaly
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We suppose that the interplanar force constant Cp between planes s and s + p is of the form
sin pk0 a
Cp = A ,
pa
where A and k0 are constants and p runs over all integers. Such a form is expected in metals. Use this and Eq. (16a) to
find an expression for ω 2 and also for ∂ω 2 /∂K. Prove that ∂ω 2 /∂K is infinite when K = k0 . Thus a plot of ω 2 versus K
or of ω versus K has a vertical tangent at k0 : there is a kink at k0 in the phonon dispersion relation ω(K).
Solution
Equation (16a) is:
2 X
ω2 = Cp (1 − cos pKa)
M p>0
Inserting Cp into (16a) gives:

2 X sin pk0 a
ω2 = A (1 − cos pKa)
M p>0 pa
Taking derivative of ω 2 by ∂K:

∂ω 2 2A P sin pk0 a
= p>0 sin pKa · pa
∂K M pa
∂ω 2 2A P
= p>0 sin pk0 a · sin pKa
∂K M
Using trigonometric identity it is possible to restate expression:
1
sin α · sin β = [cos(α − β) − cos(α + β)]
2
∂ω 2 2A P 1
= p>0 [cos(pk0 a − pKa) − cos(pk0 a + pKa)]
∂K M 2
∂ω 2 A P
= cos(pa(k0 − K)) − cos(pa(k0 + K))
∂K M p>0
For case K = k0 :
∂ω 2 A X A X 2
= (1 − cos 2paK) = sin 2paK
∂K M p>0 2M p>0
It is seen that ratio will be infinite, as series diverge.
49
Problem 4.6: Diatomic chain
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Consider the normal modes of a linear chain in which the force constants between nearest-neighbor atoms are alternately
C and 10C. Let the masses be equal, and let the nearest-neighbor separation will be a/2. Find ω(K) at K = 0 and
K = π/a. Sketch in the dispersion relation by eye. This problem simulates a crystal of diatomic molecules such as H2 .
Solution
Lets restate equations of motion for case when different atomic planes have different force constants:
2
m ddt2u = C1 (vs − us ) + C2 (vs−1 − us )
2
m ddt2v = C2 (us+1 − vs ) + C1 (us − vs )
Solution will be in form of plane waves:

us = ueisKa e−iωt
vs = veisKa e−iωt
us+1 = ueisKa e−iωt eiKa
vs−1 = veisKa e−iωt e−iKa
C2 = 10C1 = 10C
50
Inserting into motions expressions:
−ω 2 m · ueisKa e−iωt = eisKa e−iωt (C1 (v − u) + C2 (ve−iKa − u))
−ω 2 m · veisKa e−iωt = eisKa e−iωt (C2 (ueiKa − v) + C1 (u − v))
−ω 2 mu = C1 (v − u) + C2 (ve−iKa − u)
−ω 2 mv = C2 (ueiKa − v) + C1 (u − v)
−ω 2 mu = C1 v − C1 u + C2 e−iKa v − C2 u
−ω 2 mv = C2 eiKa u − C2 v + C1 u − C1 v
0 = C1 u + C2 u − ω 2 mu − C2 e−iKa v − C1 v
0 = −C2 eiKa u − C1 u + C2 v + C1 v − ω 2 mv
0 = u(C1 + C2 − ω 2 m) + v(−C2 e−iKa − C1 )
0 = u(−C2 eiKa − C1 ) + v(C2 + C1 − ω 2 m)
Now it is possible to write a determinantal equation:

 
 C1 + C2 − ω 2 m −C2 e−iKa − C1 
 =0
 
−C2 e−iKa − C1 C1 + C2 − ω 2 m
For K = 0:
C1 + C2 − ω 2 m − C2 − C1 = 0
ω2 = 0
and second:
(C1 + C2 − ω 2 m)2 − (−C2 − C1 )2 = 0
121C 2 − 22Cω 2 m + ω 4 m2 − 121C 2 = 0
ω 4 m2 = 22Cω 2 m
22C
ω2 =
m
51
π
For K = a:
C1 + C2 − ω 2 m − C2 + C1 = 0
11C − ω 2 m − 9C = 0
2C
ω2 =
m
and second:
(C1 + C2 − ω 2 m)2 − (C2 − C1 )2 = 0
121C 2 − 22Cω 2 m + ω 4 m2 − 81C 2 = 0
ω 4 m2 − 22Cω 2 m + 40C 2 = 0
2C
ω1 =
m
20C
ω2 =
m
To draw schematically dispersion relation it is necessary to take in account that fact that:
K=0 ω1 = 0
r
π 2C
K= ω1 =
a m
r
22C
K=0 ω1 =
r m
π 20C
K= ω1 =
a m
52
Problem 4.7: Atomic vibrations in metal
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Consider point ions of mass M and charge e immersed in a uniform sea of conduction electrons. The ions are imagined
to be in stable equilibrium when at regular lattice points. If one ion is displaced a small distance r from its equilibrium
position, the restoring force is largely due to the electric charge within the sphere of radius r centered at the equilibrium
3
position. Take the number density of ions (or of conduction electrons) as 3
, which defines R.
p 4πR
2
a) Show that the frequency of a single ion set into oscillation is ω = e /M R . 3
b) Estimate the value of this frequency for sodium, roughly.

c) From (a), (b), and some common sense, estimate the order of magnitude of the velocity of sound in the metal.
Solution
a) When ion is displaced from equilibrium position, electrostatic force is returning ion to initial position(in CGS):
e2 3 4πr3 e2 r
F =− 2
· 3
· =− 3
r 4πR 3 R
In same time:
d2 r e2 r
M = −
dt2 R3
d2 r e2
M 2 + 3r = 0
dt R
e2
k =
R3
r r
k e2
ω = =
M M R3
b) For sodium atom (according to Table 4):
R = 3.659 · 10−10 m = 3.659 · 10−8 cm

22.98(g/mol)
M = = 3.8153 · 10−23 g
6.023 · 1023
e2 = (4.803 · 10−10 statC)2 = 23.069 · 10−20 statC 2
Calculating ω:
s r r
23.069 · 10−20 23.069 23.069
ω= = = 1013 = 1.234 · 1013 Hz
3.8153 · 10−23 · (3.659 · 10−8 )3 3.8153 · 48.9877 · 10−27 18.6902
c) Suppose we have a maximum displacement of ion from its equilibrium position order of R. Then velocity of sound can
be evaluated as:
ω
v =
k
2π 2π
k = =
λ R
ωR 3.659 · 10−8 · 1.234 · 1014
v = = = 0.718 · 106 cm/s = 7.18 · 103 m/s
2π 6.28
53
Problem 4.8: Soft phonon modes*
Back to contents
Consider a line of ions of equal mass but alternating in charge, with ep = e(−1)p as the charge of the pth ion. The
interatomic potential is the sum of two contributions:
(1) a short-range interaction of force constant C1R = γ that acts between nearest neighbors only, and (2) a coulomb
interaction between all ions.
e2
a) Show that the contribution of the coulomb interaction to the atomic force constants is CpC = 2(−1)p , where
p3 a3
a is the equilibrium nearest-neighbor distance.
b) From (16a) show that the dispersion relation may be written as
ω2 P∞
2 = sin2 12 Ka + σ p=1 (−1)p (1 − cos pKa)p−3
ω0
2
where ω 2 ≡ 4γ e
M and σ = γa3 .
c) Show that ω 2 is negative (unstable mode) at the zone boundary Ka = π if σ > (2 ln 2)−1 = 0.721. Notice that the
phonon spectrum is not that of a diatomic lattice because the interaction of any ion with its neighbors is the same as that
of any other ion.
Solution
a) Line of ions with alternating charge can be considered as sum of electrical dipoles, which electric field magnitude can
be described as(in case when searching E on the line far from current ion) in CGS:
2p
E =
R3
p = ql = e(−1)p l
R = pa
2(−1)p e · l · e 2(−1)p e2
F = E·e= = l
(pa)3 p3 a3
As expression for force is known, it is possible to write a force constant:
2(−1)p e2
CpC =
p3 a3
b) Equation (16a):
2 X
ω2 = Cp (1 − cos pKa)
M p>0
54
For this case, force constant will be consist of two parts - near neighbor potential C1R and coulomb interaction between
all ions CpC :
Cp = C1R + CpC
Inserting already known expressions for these potentials into (16a) obtaining:
∞
2 X e2
ω2 = (γ + 2(−1)p 3 3 )(1 − cos pKa)
M p=1 p a
Here series changed range from p > 0 to p = 1 as for this problem we have p as a natural counter.
∞ 2 2

2 2 X p e p e
ω = γ − γ cos pKa + 2(−1) 3 3 − 2(−1) 3 3 cos pKa
M p=1 p a p a
Here need to recall to physical meaning of force constant C1R = γ. This coefficient is affecting only nearest neighbors, so
in expression γ − γ cos pKa, counter p can be taken as 1, thus:
2

2 2 P∞ p e
ω = γ(1 − cos Ka) + 2(−1) 3 3 (1 − cos pKa)
M p=1 p a
2

2 ∞ p e
ω2 =
P
(1 − cos Ka) + 2(−1) (1 − cos pKa)
γM p=1 γp3 a3
2

2 2 P∞ 2 1 p e
ω = 2 sin 2 Ka + 2(−1) (1 − cos pKa)
γM p=1 γp3 a3
2

4 P∞ 2 1 p e
ω2 = sin Ka + (−1) (1 − cos pKa)
γM p=1 2 γp3 a3
P∞
ω 2 = ω02 p=1 sin2 21 Ka + σ(−1)p (1 − cos pKa)p−3

P∞
ω2 = ω02 · sin2 12 Ka + ω02 p=1 σ(−1)p (1 − cos pKa)p−3
Dividing by ω02 to obtain final expression:

∞
ω2 2 1
X
= sin Ka + σ (−1)p (1 − cos pKa)p−3
ω02 2 p=1
c) Using condition Ka = π and assuming that fact ω 2 = 0 near zone boundary:
π P∞
0 = sin2 + σ p=1 (−1)p (1 − cos pπ)p−3
2
P∞
0 = 1 + σ p=1 (−1)p (1 − cos pπ)p−3
cos pπ = (−1) + 1 + (−1) + ... = (−1)p

P∞
0 = 1+σ p=1 (−1)
p
(1 − (−1)p )p−3
Calculation of series sum gives:

∞
X
(−1)p (1 − (−1)p )p−3 u −2.1036
p=1
Inserting series sum into expression and changing equality to inequality as it necessary to obtain value of σ when frequency
ω 2 will be negative:
1 + σ(−2.1036) < 0
−2.1036σ < −1
2.1036σ > 1
σ > 0.4753755
55
To prove last part lets start from dispersion relation at zone boundary (Ka → 0):
∞
1 X
sin2 Ka + σ (−1)p (1 − cos pKa)p−3 = 0
2 p=1
In this approximation remember that sin of angle is proportional to angle, and second sin2 21 x = 1−cos x
2 :
P∞ 2 1 −3
( 21 Ka)2 + σ p
p=1 (−1) (2 sin 2 pKa)p = 0
P∞
1 2 2
4K a + 2σ p=1 (−1)
p
(sin2 12 pKa)p−3 = 0
1 2 2
P∞ p 1 2 2 2 −3
4K a + 2σ p=1 (−1) ( 4 p K a )p = 0
1 2 2
P∞ (−1)p 1 2 2
4K a + 2σ p=1 p (4K a ) = 0
P∞ (−1)p
1 + 2σ p=1 p = 0
Calculating sum of series:

∞
X (−1)p
= − ln 2 u −0.693
p=1
p
Returning to expression with result:

1 − 2σ ln 2 = 0
2 ln 2σ = 1
1
σ = u 0.721
2 ln 2
Thus in specified region of σ lattice is unstable.
56
Problem 5.1: Singularity in density of states
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a) From the dispersion relation derived in Chapter 4 for a monatomic linear lattice of N atoms with nearest neighbor
interactions, show that the density of modes is
2N 1
D(ω) = ·p
π 2 − ω2
ωm
where ωm is the maximum frequency.
b) Suppose that an optical phonon branch has the form ω(K) = ω0 − AK 2 , near K = 0 in three dimensions. Show that
3
L 2π √
D(ω) = ω0 − ω for ω < ω0 and D(ω) = 0 for ω > ω0 . Here the density of modes is discontinuous.
2π A3/2
Solution
Dispersion relation for monatomic linear lattice is:
r
4C 1
ω= | sin Ka|
M 2
Maximum value ω takes at it not difficult to see when sin is maximum at Ka = π, so lets determine ωm as maximum
value: r r
4C π 4C
ωm = · | sin | =
M 2 M
So, initial ω can be rewritten as:
1
ω = ωm sin Ka
2
Lets resolve this equation relatively K:
1
ω = ωm sin Ka
2
ω 1
= sin Ka
ωm 2
ω 1
arcsin = Ka
ωm 2

2 ω
K = arcsin
a ωm
Searching density of states:
L dK
D(ω) =
π dω 0
dK 2 ω 2 1 1 2 1 2 ω 2 1
= arcsin = s · = s = p m = p
dω a ωm a
ω
2 ωm aωm ω 2 − ω 2 aωm ωm − ω
2 2 a ωm − ω 2
2
m
1− 2
ωm ωm
Parameter L is a length of a line, and can be determined as number of particles N multiplied by inter-particle separation
distance a:
L=N ·a
Finally have:
L dK Na 2 1 2N 1
D(ω) = = p = p
π dω π a ωm − ω
2 2 π ωm − ω 2
2
57
b) Density of states in three dimensions:

dN
D(ω) =
dω
3
L 4πK 3
N =
2π 3
q
1
K = A (ω0 − ω)
q 3
1
3 4π
L A (ω 0 − ω) 3
L 4π (ω0 − ω)
3/2
N = = 3/2
2π 3 2π 3A
3
3
dN L 4π 3p L 2π p
D(ω) = = · (ω − ω) · (−1) = (ω0 − ω)

3/2 0
dω 2π 3A 2 2π A3/2

It is seen that density of states is discontinuous as all values ω > ω0 are deprecated.
58
Problem 5.2: Rms thermal dilation of crystal cell
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a) Estimate for 300 K the root mean square thermal dilation ∆V /V for a primitive cell of sodium. Take the bulk modulus
as 7 × 1010 erg cm−3 . Note that the Debye temperature 158 K is less than 300 K, so that the thermal energy is of the
order of kb T .
b) Use this result to estimate the root mean square thermal fluctuation ∆a/a of the lattice parameter.
Solution
a) Dilation expression is (35):
∆V
δ= = ∆ax + ∆ay + ∆az = 3∆a
V
Linkage of potential energy with dilation can be described as (53):
1 2
U= Bδ
2
1
In same time, thermal energy is proportional to kT for each degree of freedom. Here we have only one degree of freedom,
2
and taking into account that thermal energy should be related to specified volume of N a we obtain:
1 1 2
kT = Bδ
2V 2
kT
= Bδ 2
V
kT
δ2 =
VB
V = a3 , where a is lattice parameter for Na
a = 4.225Å = 4.225 · 10−8 cm
All necessary constants are present to obtain dilation:
kT 1.38 · 10−16 · 300 414 · 10−16 414 · 10−2

δ2 = = = = = 0.007842
VB (4.225 · 10−8 )3 · 7 · 1010 75.418 · 7 · 10−14 527.926
∆V √
δ = = 0.007842 = 0.0885 = 8.85%
V
∆a
b) To obtain ratio it is necessary to recall that:
a
V = a3
∆V 3∆a
≡
V a
∆a 1 ∆V
= · = 8.85/3 = 2.95%
a 3 V
59
Problem 5.3: Zero point lattice displacement and strain
Back to contents
2
3~ωD
a) In the Debye approximation, show that the mean square displacement of an atom at absolute zero is hR2 i = ,
8π 2 ρv 3
~ P −1
where v is the velocity of sound. Start from the result (4.29) summed over independent lattice modes: hR2 i = ω .
2ρV
1
We have included a factor of to go from square amplitude to square displacement.
2
P −1
b) Show that ω and hR2 i diverge for a one-dimensional lattice, but that the mean square strain is finite. Con-
2
∂R 2 1P 2 2 ~ωD L
sider h( ) i= K u0 as the mean square strain, and show that it is equal to for a line of N atoms each
∂x 2 4πM N v 3
2
of mass M, counting longitudinal modes only. The divergence of R is not significant for any physical measurement.
Solution
ω −1 by an
P
a) In Debye approximation velocity of sound for all modes is taken as a constant. Lets replace summation
integral: Z ωD
X
−1
ω = D(ω)ω −1 dω
0
Density of states are described by next expression(note that density of states counted for 3 modes as they equal in Debye
approximation):
3V ω 2
D(ω) =
2π 2 v 3
Now it is possible to calculate sum:
Z ωD Z ωD
X 3V ω 2 −1 3V 3V 2
ωD 3V ωD 2
ω −1 = ω dω = ωdω = · =
0 2π 2 v 3 2π 2 v 3 0 2π 2 v 3 2 4π 2 v 3
Now inserting sum value into expression for mean square value of displacement:
2 2
~ X −1 ~ 3V ωD 3~ωD
hR2 i = ω = · =
2ρV 2ρV 4π 2 v 3 8π 2 ρv 3
b) To prove that sum is diverges it is necessary to calculate integral in one-dimensional approximation:

Z ωD Z ωD Z ωD
X L dK −1 L dω L
ω −1 = D(ω)ω −1 dω = ω dω = = ln(ωD − ∞) = −∞
0 0 π dω πv 0 ω πv
60
So, this sum diverges, as was necessary to show. Now calculating mean square strain (insert (4.29) instead of u20 ):
∂R 2 1P 2 2 1 4(0 + 12 )~ R ωD 2
h( ) i = K u0 = · 0
K D(ω)dω
∂x 2 2 ρV ω
ω2
K2 =
v2
L dK L
D(ω)2D = =
π dω πv
∂R 2 ~ R ωD 2 L
h( ) i = K dω
∂x ρV ω 0 πv
~ R ωD ω 2 L
= dω
ρV ω 0 v 2 πv
~L R ωD
= ωdω
πρV v 3 0
2
~L ωD
=
πρV v 3 2
2
~ωD L
=
2πρV v 3
ρV = MN
2
∂R 2 ~ωD L
h( ) i =
∂x 2πM N v 3
Note: to obtain result from problem statement it possible is necessary to have a multiplication coefficient 2 instead of 4
in expression 4.29.
61
Problem 5.4: Heat capacity of layer lattice
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a) Consider a dielectric crystal made up of layers of atoms, with rigid coupling between layers so that the motion of the
atoms is restricted to the plane of the layer. Show that the phonon heat capacity in the Debye approximation in the low
temperature limit is proportional to T 2 .
b) Suppose instead, as in many layer structures, that adjacent layers are very weakly bound to each other. What
form would you expect the phonon heat capacity to approach at extremely low temperatures?
Solution
a) In current approximation it is obvious that atoms are limited in motion by a 2D surface, so for the specified problem
it is necessary to obtain expression for U and see how it depends on temperature. So, lets express U :
Z ωD
~ω
U= D(ω) · ~ω dω
0 e τ −1
To evaluate U it is necessary to obtain density of states in two dimensions first. For this it is necessary to remember
general idea - density of states is amount of states in system per size unit:
N (size of whole system) × (size of elementary unit of system)

=
2
L
N2D = · πK 2
2π
2 2 0 2
dN L ω L 2πω L2 ω Sω
D(ω) = = ·π = · = =
dω 2π v2 2π v2 2πv 2 2πv 2
Here square of length L was replaced by area S. Now it is possible to proceed to calculation of U (multiplier 2 is because
for plane we have two possible polarization modes):
R ωD ~ω
U = 2 0
D(ω) · ~ω dω =
e τ−1
R ωD Sω ~ω
= 2 0
· dω =
2πv 2 e ~ω
τ − 1
S~ R ωD ω2
= dω =
πv 2 0 e τ − 1
~ω
Introducing replace of variable from ω to x:

~ω ~ω
x = =
τ kT
xkT
ω =
~
kT
dω = dx
~
Proceeding further with calculation of U :
S~ k 2 T 2 kT R xD x2
U = · 2 · dx =
πv 2 ~ ~ 0 ex − 1
2 2 R 2
SkT k T x x
= 2
· 2 0D x dx
πv ~ e −1
So, our expression for U depends on T 2 so does the heat capacity.
b) For case of weakly bound layers it is still expected heat capacity to be proportional to T 2 , only difference will be in
numerical constants as for this case we will have 3 modes instead of 2 in pure plane approximation.
62
Problem 5.5: Grüneisen constant*
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a) Show that the free energy of a phonon mode of frequency ω is kB T ln[2 sinh(~ω/2kB T )]. It is necessary to retain the
zero-point energy 12 ~ω to obtain this result.
b) If ∆ is the fractional volume change, then the free energy of the crystal may be written as
F (∆, T ) = 12 B∆2 + kB T
P
ln[2 sinh(~ωK /2kB T )],
where B is the bulk modulus. Assume that the volume dependence of ωK is δω/ω = −γ∆, where γ is known as
the Grüneisen constant.
P1 If γ taken as independent of the mode K, show that F is a minimum with respect to ∆
when B∆ = γ 2 ~ω coth(~ω/2k B T ), and show that this may be written in terms of the thermal energy density as
∆ = γU (T )/B.
c) Show that on the Debye model γ = −∂ ln θ/∂ ln V .
Note: Many approximations are involved in this theory: the result (a) is valid only if ω is independent of temperature; γ
may be quite different for different modes.
Solution
a) General expression for free energy is can be expressed as:
F = −kT ln Z
where Z - partition function.
Partition function can be expressed as: X En
Z= e− kT
n
Energy of specified microstate En can be described by equation(4.27) when a specified mode is occupied by n phonons:

1
En = n + ~ω
2
Working with expression for Z:
P∞ En P∞ ~ω(n+ 1 ) P∞ n~ω
− kT − 2 ~ω
Z = n=0 e = n=0 e
kT = n=0 e− 2kT · e− kT
~ω
x =
kT
P∞ x x P∞
Z = n=0 e− 2 · e−nx = e− 2 n=0 e−nx
P∞ −nx ex ex 1
n=0 e = = −x
=
x
e −1 x
e (1 − e ) 1 − e−x
x 1 1 x
Z = e− 2 · = csch
1 − e−x 2 2
1
cschx =
sinh x
1 x 1 x −1
csch = x = 2 sinh 2
2 2 2 sinh
2
Finally we get:
x −1
Z = 2 sinh
2
x −1 x ~ω
F = −kT ln Z = −kT · ln 2 sinh = kT ln(2 sinh ) = kT ln 2 sinh
2 2 2kT
63
b) Lets write expression for F :
1 X
F (∆, T ) = B∆2 + kB T ln[2 sinh(~ωK /2kB T )]
2
We assume that ωK can be expressed as difference between initial frequency and final:
ωK = ω0 − ωγ∆
To find a minimal value of F respect to ∆, it is necessary to calculate the first derivative:
∂F
= 0
∂∆
∂F P 1 ~(ω0 − ωγ∆) ~γω
= B∆ + kT · 2 cosh · −
∂∆ ~(ω0 − ωγ∆) 2kT 2kT
2 sinh
2kT
~(ω0 − ωγ∆)
2 cosh
P 2kT ~γω
0 = B∆ + · −
~(ω0 − ωγ∆) 2
2 sinh
2kT

~(ω0 − ωγ∆)
cosh
P ~ω 2kT
0 = B∆ − γ ·
2 ~(ω0 − ωγ∆)
sinh
2kT

P1 ~(ω0 − ωγ∆)
0 = B∆ − γ ~ω coth
2 2kT

P1 ~(ω0 − ωγ∆)
B∆ = γ ~ω coth
2 2kT
For next part lets take:

P1 ~(ω0 − ωγ∆)
U (T ) = ~ω coth
2 2kT
B∆ = γU (T )
γU (T )
∆ =
B
c) Lets have next relations:
∂ω
= −γ∆
ω
∂V
∆ =
V
∂ω ∂V
= −γ
ω V
∂ ln ω = −γ∂ ln V
∂ ln ω
γ = −
∂ ln V
In Debye approximation:
~ωD θ
=
kT T
So, ω is proportional to the Debye temperature θ thus finally:
∂ ln θ
γ=−
∂ ln V
64
Problem 6.1: Kinetic energy of electron gas
Back to contents
Show that the kinetic energy of a three-dimensional gas of N free electrons at 0 K is
3
U0 = N F
5
Solution
Fermi energy for electrons in 3D is expressed by next relation:
23
~2 3π 2 N

F =
2m V
To find energy it is necessary to integrate over all occupied states:

2
R N ~2 3π 2 N 3

RN
U0 = 0
F dN = 0 2m
dN =
V
2
~2 3π 2 3 R N 2

= 0
N 3 dN =
2m V
2 5
~2 3π 2 3 3N 3

= · =
2m V 5
2
~2 3π 2 N 3 3

= · N=
2m V 5
3
= N F
5
65
Problem 6.2: Pressure and bulk modulus of an electron gas
Back to contents
a) Derive a relation connecting the pressure and volume of an electron gas at 0 K.
Hint: use the result of Problem 1 and the relation between F and electron concentration. The result may be written as
p = 32 (U0 /V ).
b) Show that the bulk modulus B = −V (∂p/∂V ) of an electron gas at 0 K is B = 5p/3 = 10U0 /9V .
c) Estimate for potassium, using Table 1, the value of the electron gas contribution to B.
Solution
a) Using expression for pressure from thermodynamics(it is correct for case when T is 0 K):
∂U0
P = −
∂V 2/3
~2 3π 2 N

3 3
U0 = N F = N ·
5 5 2m V
−1/3
2 ~2 3π 2 N 3π 2 N

∂U0 3
= N· · · − =
∂V 5 3 2m V V2
−1/3 3/3
2 ~2 3π 2 N 3π 2 N

3 1
= N· · · − · =
5 3 2m V V V
2/3
2 ~2 3π 2 N

3 1
= − N· · =
5 3 2m V V
2 U0
= −
3 V
2 U0
P =
3 V
b) Having expression for P it is possible to calculate bulk modulus B:

∂P
B = −V
∂V
∂P 2 ∂U0 2U0
= − 2
=
∂V 3V ∂V 3V
2 2 U0 2U0
= · − − =
3V 3 V 3V 2
4U0 6U0
= − 2− =
9V 9V 2
10U0
= −
9V2
∂P 10U0
B = −V = −V − =
∂V 9V 2
10U0
=
9V
66
c) For potassium next parameters are necessary to obtain from Table 1:
N = 1.40 · 1022 cm−3
F = 2.12 eV
V = 1
Now it is possible to proceed with calculations:
10 U0 10 3 2
B = = · N F = N F =
9 V 9 5 3
2 · 1.40 · 1022 · 2.12 5.936 · 1022 −3
= = = 1.979 · 1022 eV/cm
3 3
dyn
To compare this value with data of Table 3 Chapter 3 it is necessary to convert it to :
cm2
1 eV = 1.602 · 10−12 erg = 1.602 · 10−12 dyn · cm

−3 dyn dyn
B = 1.979 · 1022 eV/cm · 1.602 · 10−12 dyn · cm = 3.17 · 1010 = 0.0317 · 1012 2
cm2 cm
dyn
For K in Table 3 Chapter 3 value of B is 0.032 · 1012 , which is very close to obtained value.
cm2
67
Problem 6.3: Chemical potential in two dimensions
Back to contents
Show that the chemical potential of a Fermi gas in two dimensions is given by:
πn~2
 
µ(T ) = kB T ln e mkB T − 1
 
for n electrons per unit area.

Note: the density of orbitals of a free electron gas is two dimensions is independent of energy: D() = m/π~2 , per unit
area of specimen.
Solution
To find chemical potential, it is necessary to use density of states formula of electron gas:
Z ∞
n= D()f ()d
0
Where D is known, f () is Fermi-Dirac distribution. As density of states of a free electron gas in 2D is not dependent
on energy, it is possible to take it out from integral to obtain:
m R∞ 1
n = 2 0 −µ d
π~ e kT + 1
nπ~2 R∞ d
= 0 −µ
m e kT +1
−u
Divide integral by expression e kT to obtain:
−µ
nπ~2 R ∞ e− kT d
= 0 −µ
m 1+ e− kT
This integral can be calculated by introduction of change:
−µ
x = e− kT
−µ
1
d e− kT = − dx
kT
nπ~2 1 R ∞ dx
= −
m kT 0 1 + x
nπ~2 1
= − ln[x + 1]|∞
0
m kT
nπ~2 h −µ i
= − ln e− kT + 1 |∞ 0
mkT
nπ~2 h ∞−µ i h 0−µ i
= − ln e− kT + 1 + ln e− kT + 1
mkT
nπ~2 µ
= ln e kT + 1
mkT
Taking exponentials in both parts to obtain:
nπ~2 µ
e mkT = e kT + 1
µ nπ~2
e kT = e mkT − 1
68
Taking logarithm of both parts to obtain finally:
µ nπ~2
= ln e mkT − 1
kT
nπ~2
µ = kT ln e mkT − 1
69
Problem 6.4: Fermi gases in astrophysics
Back to contents
a) Given M} = 2 × 1033 g for the mass of the Sun, estimate the number of electrons in the Sun. In a white dwarf star this
number of electrons may be ionized and contained in a sphere radius 2 × 109 cm; find the Fermi energy of the electrons
in electron volts.
b) The energy of an electron in the relativistic limit >> mc2 is related to the wavevector as ≈ pc = ~kc. Show that
the Fermi energy in this limit is F ≈ ~c(N/V )1/3 , roughly.
c) If the above number of electrons were contained within a pulsar of radius 10 km, show that the Fermi energy would
be ≈ 108 eV. This value explains why pulsars are believed to be composed largely of neutrons rather than of protons and
electrons, for the energy release in the reaction n → p + e− is only 0.8 × 106 eV, which is not large enough to enable
many electrons to form a Fermi sea. The neutron decay proceeds only until the electron concentration builds up enough
to create a Fermi level of 0.8 × 106 eV, at which point the neutron, proton, and electron concentrations are in equilibrium.
Solution
To take roughly, lets suppose that Sun is fully consists of hydrogen, which has mass of one mole 2 g. Each atom has one
electron for the case of hydrogen. In one mole there is number of Avogadro atoms of hydrogen, so:
M} 2 · 1033
Ne = = = 0.166 · 1056 electrons
M H 2 NA 2 · 6.02 · 10−23
Expression for Fermi energy:
2 2/3
~2 3π N
F =
2me V
4 3 4
V = πR = · 3.14 · (2 · 109 )3 = 4.188 · 8 · 1027 = 33.504 · 1027 cm3
3 3 2/3 2/3
(1.054 · 10−27 )2 3 · 9.869 · 0.166 · 1056 1.11 · 10−54 4.914 · 1056

F = = =
2 · 9.1 · 10−28 33.504 · 1027 18.2 · 10−28 33.504 · 1027
2/3
= 0.06 · 10−26 14.6 · 1027 = 0.06 · 10−26 · 5.97 · 1018 = 0.3582 · 10−8 erg = 2184.52 eV
b) Expression for wave vector k:

1/3
3π 2 N

k=
V
Inserting into expression of Fermi energy of electron in relativistic limit to obtain:
2 1/3 1/3
3π N N
F = ~kc = ~c ≈ ~c
V V
c) Using formula from b) and result from a) to obtain value:
2 1/3
3π N
F = ~c
V
4
V = π(10000)3 = 4.188 · 1015 m3
3 1/3 1/3
3 · 9.869 · 0.166 · 1056 4.914 · 1056

F = 1.986 · 10−25 J · m = 1.986 · 10 −25
J · m =
4.188 · 1015 4.188 · 1015
1/3
= 1.986 · 10−25 1.173 · 1041 J = 1.986 · 10−25 · 4.895 · 1013 J =
= 9.721 · 10−12 J = 0.6 · 108 eV
70
Problem 6.5: Liquid He3
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The atom He3 has spin 21 and is a fermion. The density of liquid He3 is 0.081 g cm−3 near absolute zero.
Calculate the Fermi energy F and the Fermi temperature TF .
Solution
Fermi energy is determined as:
2/3
~2 3π 2 N

F =
2m V
From initial conditions we know only density, but not the electron concentration. Necessary parameters to find is also a
mass of one helium-3 atom, volume we will take equal to 1 cm3 .
Molecular mass of He3 is 3 g/mol, so:
g
ρNA 0.081 cm 3 · 6.022 · 10
23
mol−1 num
N = = g = 0.162 · 1023
M 3 mol cm3
g
M 3.016 mol −23
m = = 1 = 0.5001 · 10 g
NA 6.022 · 1023 mol
~ = 1.054 · 10−34 J · s = 1.054 · 10−27 erg · s

2/3
(1.054 · 10−27 erg · s)2 3 · π 2 · 0.162 · 1023 num 1.11 · 10−54

cm3
2/3
F = −23
· 3
= −23
· 3 · 9.869 · 0.162 · 1023 =
2 · 0.5001 · 10 g 1 cm 1.0002 · 10
= 1.109 · 10−31 · (479.6334 · 1021 )2/3 = 1.109 · 10−31 · 61.273 · 1014 = 67.951 · 10−17 erg = 6.7951 · 10−16 erg
Now lets find Fermi temperature. As known, it can be found as:
F 6.7951 · 10−16 erg

TF = = = 4.924 K
kB 1.38 · 10−16 erg K−1
71
Problem 6.6: Frequency dependence of the electrical conductivity
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dv v
Use the equation m + = −eE for the electron drift velocity v to show that the conductivity at frequency ω is
dt τ

1 + iωτ
σ(ω) = σ(0) ,
1 + (ωτ )2
where σ(0) = ne2 τ /m.
Solution
Here it is necessary to have a final expression dependent of frequency, so lets initial wave will be in exponential form:
v = v0 e−iωt
E = E0 e−iωt
Inserting into motion equation to obtain:

dv v
m + = −eE
dt τ
−iωt

−iωt v 0 e
m −iωv0 e + = −eE0 e−iωt
τ
mv
−imωv + = −eE
τ
m
v − imω = −eE
τ
eE
v = −m
− imω
τ
Knowing that j = σE:
nqv = σE → nev = −σE

σE
v = −
ne
σE eE
− = −m
ne − imω
τ
ne2 ne2 τ ne2 τ 1
σ = m = = = σ(0)
− imω m − imωτ m(1 − iωτ ) 1 − iωτ
τ
Finally multiply ratio by 1 + iωτ to obtain final result:
1 + iωτ
σ(ω) = σ(0)
1 + (ωτ )2
So as we see from result, at high frequencies conductivity is decreases, gives the reason for skin-effect.
72
Problem 6.9: Static magnetoconductivity tensor
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For the drift velocity theory of (51), show that the static current density can be written in matrix form as
    
jx   1 −ωc τ 0  Ex 
    
 
j  = σ0   
 y  1 + (ωc τ )2
ω τ
 c 1 0  E 
  y (1)
    
    
jz 0 0 1 + (ωc τ )2 Ez
In the high magnetic field limit of ωc τ 1, show that

σyx = nec/B = −σxy
In this limit σxx = 0, to order 1/ωc τ . The quantity σyx is called the Hall conductivity.
Solution
a) Writing out expression (51):

d 1 B
m + vx = −e Ex + vy
dt τ c

d 1 B
m + vy = −e Ey − vx
dt τ c

d 1
m + vz = −eEz
dt τ
dv
From problem specification, current is static, so = 0, and equation system can be rewritten as:
dt

mvx B
= −e Ex + vy
τ c

mvy B
= −e Ey − vx
τ c
mvz
= −eEz
τ
Expressing projections of velocities:

eτ B eτ
vx = − Ex + vy = − Ex − ωc τ vy
m c m

eτ B eτ
vy = − Ey − vx = − Ey + ωc τ vx
m c m
eτ
vz = − Ez
m
Inserting vy into first motion equation (respectively vx ):

mvx B eτ
= −e Ex + − Ey + ωc τ vx
τ c m

mvx eB eBτ
= − ωc τ vx − e Ex − Ey
τ c mc
mvx eB
+ ωc τ vx = −e (Ex − ωc τ Ey )
τ
c
m eB
vx + ωc τ = −e (Ex − ωc τ Ey )
τ c
73
Dividing last expression by m and multiplying by τ to make it closer to desired:

1 e
vx + ωc2 τ = − (Ex − ωc τ Ey )
τ m
eτ
vx 1 + ωc2 τ 2 = − (Ex − ωc τ Ey )
m
eτ
vx = − (Ex − ωc τ Ey )
m (1 + ωc2 τ 2 )
ne2 τ
Knowing that current density is j = −nev and σ0 = obtaining:
m
jx
vx = −
ne
jx eτ
− = − (Ex − ωc τ Ey )
ne m (1 + ωc2 τ 2 )
ne2 τ
jx = (Ex − ωc τ Ey )
m (1 + ωc2 τ 2 )
σ0
jx = (Ex − ωc τ Ey )
1 + ωc2 τ 2
It is easy to show expressions for jy and jz :
σ0
jy = (Ey + ωc τ Ex )
1 + ωc2 τ 2
For vz lets take motion equation and express velocity from j:
jz eτ
− = − Ez
ne m
2
ne τ
jz = Ez = σ0 Ez
m
Now all expressions for current density are fit static magnetoconductivity tensor.
b) From static magnetoconductivity tensor it is seen that:

σ0
σyx = · ωc τ
1 + (ωc τ )2
In high magnetic field limit ωc τ 1, so denominator can be expressed as:
ne2 τ
σ0 ωc τ σ0 nec
σyx = = = m =
(ωc τ )2 ωc τ eB B
τ
mc
From the same tensor it is obvious that:
nec
σxy = −σyx = −
B
74
Problem 6.10: Maximum surface resistance
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Consider a square sheet of side L, thickness d, and electrical resistivity ρ. The resistance measured between opposite edges
of the sheet is called the surface resistance: Rsq = ρL/Ld = ρ/d, which is independent of the area L2 of the sheet. (Rsq is
called the resistance per square and is expressed in ohms per square, because ρ/d has dimensions of ohms.) If we express
ρ by (44), then Rsq = m/nde2 τ . Suppose now that the minimum value of the collision time is determined by scattering
from the surfaces of the sheet, so that τ ≈ d/vF , where vF is the Fermi velocity. Thus the maximum surface resistivity is
Rsq ≈ mvF /nd2 e2 . Show for a monatomic metal sheet one atom in thickness that Rsq ≈ ~/e2 = 4.1kΩ, where 1kΩ is 103
ohms.
Solution
Maximum surface resistivity is defined as:
mvf
Rsq ≈
nd2 e2
Problem is solved by making assumption that:
1
n =
d3
mvf d
Rsq =
e2
~ ~
p = mvF = =
λ d
~
dd ~ 1.054 · 10−34 1.054 · 10−34
Rsq = = = = = 0.41 · 104 Ω = 4.1kΩ
e2 e2 (1.602 · 10−19 )2 2.566 · 10−38
75
Problem 7.1: Square lattice, free electron energies
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a) Show for a simple square lattice (two dimensions) that the kinetic energy of a free electron at a corner of the first zone
is higher that of an electron at midpoint of a side face of the zone by a factor 2.
b) What is the corresponding factor for a simple cubic lattice (three dimensions)?
c) What bearing might be result of (b) have on the conductivity of divalent metals?
Solution
a) Lets take a look at the graphical representation of first Brillouin zone in 2D and place on the graph points corresponding
to problem specification.
First point is situated in corner of a zone, so it has a coordinates ( πa ; πa ) - here positive corner is just a suitable choice.
Let k~1 will be connecting center of the first zone with it’s corner.
Next point is situated on the middle of the side, so it has coordinates ( πa ; 0) and vector connecting this point with the
center of the first zone will be called k2 .
Now, energy of a free electron can be expressed as:
~2 k 2
= (2)
2m
Where k corresponds to module of wave vector for specified electron state, so:
π2 π2 π2
k12 = |k1 |2 = 2
+ 2 =2 2
a a a
π2 π2
k12 = 2
|k2 | = 2 + 0 = 2
a a
1 k12
= =2
2 k22
b) It is easy to see from previous point that for a 3D situation of SC lattice, we will have a factor 3 as k1 will have 3
components, and k2 still have only one component.
c) Divalent metals - metals with valence of 2, so they have not filled valence band. With the change described in (b) it
is seen that difference in kinetic energy between corner of first Brillouin zone and middle of the face is increased. This
means that energy of electrons will be higher so the conductivity of divalent metal will be a slightly higher.
76
Problem 7.2: Free electron energies in reduced zone
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Consider the free electron energy bands of an fcc crystal lattice in the approximation of an empty lattice, but in the
reduced zone scheme in which all k’s are transformed to lie in the first Brillouin zone. Plot roughly in the [111] direction
the energies of all bands up to six times the lowest band energy at the zone boundary at k = (2π/a)( 12 , 21 , 12 ). Let this
be the unit of energy. This problem shows why band edges need not necessarily be at the zone center. Several of the
degeneracies (band crossings) will be removed when account is taken of the crystal potential.
Solution
77
Problem 7.3: Kronig-Penney model
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(a) For the delta-function potential and with P 1, find at k = 0 the energy of the lowest energy band.
(b) For the same problem find the band gap at k = π/a.
Solution
a) Energy can be found from relation:
~2 k 2
=
2m
Final expression for Kronig-Penney model can be taken as initial point for this problem:
P
sin Ka + cos Ka = cos ka
Ka
In this limit:
P 1
Ka → 0, sin Ka → Ka
k = 0
So, having now:

P
sin Ka + cos Ka = 1
Ka
P
Ka + cos Ka = 1
Ka
P = 1 − cos Ka
K 2 a2
P =
2
2 2P
K =
a2
~2 K 2 ~2 · 2P
a2 ~2 P
= = =
2m 2m ma2
b) To find the energy gap we should consider two energies levels and find Eg = E1 − E2 . For k = π/a:
P sin Ka
+ cos Ka = −1
Ka
Now lets consider magnitude of Ka is slightly exceeding zone boundary π on some small δ → 0, so Ka = π + δ. This
value of Ka will represent a state with higher energy (E2 ), and for ground relative state we will take Ka = π; difference
78
between this states will give us a band gap value. Now lets try to find a value of δ:
P sin(π + δ)
+ cos(π + δ) = −1
π+δ
P (sin π cos δ + cos π sin δ)
+ (cos π cos δ + sin π sin δ) = −1
π+δ
Pδ
− − cos δ = −1
π
Pδ
= 1 − cos δ
π
Pδ δ2
=
π 2
P δ
=
π 2
2P
δ =
π
Now it is possible to find energy gap:
~2 K 2 ~2 π 2
E1 = =
2m 2ma2
π+δ 2
~2 K 2 ~2 ( ) ~2 (π 2 + 2πδ + δ 2 )
E2 = = a =
2m 2m 2ma2
δ ∝ P, P 1 → δ 2 → 0
~2 (π 2 + 2πδ) ~2 π 2 ~2 πδ
E2 = = +
2ma2 2ma2 ma2
~2 π 2 ~2 πδ ~2 π 2
Eg = E2 − E1 = + − =
2ma2 ma2 2ma2
2 2 2P 2
~ πδ ~ π π 2~ P
= = =
ma2 ma2 ma2
79

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Solutions provided here is combined from 6th and 8th edition of Charles Kittel, Introduction to Solid State Physics

1.2 Indices of planes 4

1.3 Hcp structure 5

2.1 Interplanar separation 7

2.2 Hexagonal space lattice 9

2.3 Volume of Brillouin zone 11

2.4 Width of diffraction maximum 12

2.5 Structure factor of the diamond 14

2.6 Form factor of atomic hydrogen 15

2.7 Diatomic line 16

3.1 Quantum solid 18

3.2 Cohesive energy of bcc and fcc neon 19

3.3 Solid molecular hydrogen 21

3.4 Possibility of ionic crystals R+ R− 22

3.5 Linear ionic crystal 23

3.6 Cubic ZnS structure 25

3.7 Divalent ionic crystals 27

3.8 Young’s module and Poisson‘s ratio 28

3.9 Longitudinal wave velocity 30

3.10 Transverse wave velocity 31

3.11 Effective shear constant 33

3.12 Determinantal approach 34

3.13 General propagation direction 37

3.14 Stability criteria 39

4.1 Vibrations of square lattice 41

4.2 Monatomic linear lattice 43

4.3 Continuum wave equation 46

4.5 Kohn anomaly 49

4.6 Diatomic chain 50

4.7 Atomic vibrations in metal 53

4.8 Soft phonon modes* 54

5.1 Singularity in density of states 57

5.2 Rms thermal dilation of crystal cell 59

5.3 Zero point lattice displacement and strain 60

5.4 Heat capacity of layer lattice 62

5.5 Grüneisen constant* 63

6.1 Kinetic energy of electron gas 65

6.2 Pressure and bulk modulus of an electron gas 66

6.3 Chemical potential in two dimensions 68

6.4 Fermi gases in astrophysics 70

6.5 Liquid He3 71

6.6 Frequency dependence of the electrical conductivity 72

6.9 Static magnetoconductivity tensor 73

6.10 Maximum surface resistance 75

7.1 Square lattice, free electron energies 76

7.2 Free electron energies in reduced zone 77

7.3 Kronig-Penney model 78

a~2 = 21 a(1; −1; 1)

a~3 = 12 a(1; 1; −1)

To find angle between vectors, it is necessary to refer to vector scalar product:

a~1 ∗ a~2 = |a~1 | ∗ |a~2 | ∗ cosφ

To determine plane indices, it is necessary to prolongate axes to intersection with planes.

Finding h (height of equilateral triangle):

a) Image shows arbitrary (hkl) plane intersects axes at ( h1 ; k1 ; 1l )

It it necessary to recall scalar product between G and this vectors.

~ · x~2 = (h; k; l) · (0; − 1 ; 1 ) = 0 − 1 + 1 = 0

Reciprocal lattice vectors easy to find:

so the lattice is its own reciprocal, but with a rotation of axes.

Applying formula for first vector b~1 :

V = |b~1 · b~2 × b~3 |

Vc = |a~1 · a~2 × a~3 |

Then volume can be found:

(a~2 × a~3 ) · (a~3 × a~1 ) × (a~1 × a~2 )

Structure factor of basis is: