PHY 535/PHY 332: (Advanced) Condensed Matter Physics Semester: Spring 2021

Assignment 6: Solution

Vk
1. In class, we derived the relationship vk = N
where vk is the volume of a point in

k-space, Vk is the volume of the first Brillouin zone and N is the total number of unit
(2π)3
cells in the solid’s volume. Show that vk is also equal to Ω
where Ω is the volume

of the unit cell in direct space. Hence the number of k points in the first Brillouin

zone (FBZ) does not change by the imposition of a periodic potential.

Solution:

We know that the value of the FBZ is

Vk = ~a∗ · ~b∗ × ~c∗ . (1)

2π~
~a∗ = b × ~c
Ω
~b∗ = 2π ~c × ~a (2)
Ω
2π
~c∗ = ~a × ~b
Ω

where, Ω = ~a · ~b × ~c.

Solving for Vk

(2π)3 ~
~a∗ · ~b∗ × ~c∗ = (b × ~c) · ((~c × ~a) × (~a × ~b)) (3)
Ω3

Let’s say (~c ×~a) = F~ and use the vector identity A

~ × (B
~ × C)
~ = B(
~ A~ · C)
~ − C(
~ A~ · B),
~

Due date: April 9, 2021, 11:55 pm 1

Semester: Spring 2021 PHY 535/PHY 332: (Advanced) Condensed Matter Physics

to show

(~c × ~a) × (~a × ~b) = F~ × (~a × ~b)

= ~a(F~ · ~b) − ~b(F~ · ~a) (4)

= ~a((~c × ~a) · ~b) − ~b((~c × ~a) · ~a)

The second term in the last expression is zero giving,

(~c × ~a) × (~a × ~b) = F~ × (~a × ~b)

= ~a(~a · ~b × ~c)
(5)
= ~a((~c × ~a).~b)

= Ω~a

Therefore Equation 2 becomes,

(2π)3 ~
Vk = (b × ~c) · (Ω~a)
Ω3
(2π)3 (6)
= Ω
Ω2
(2π)3
=
Ω

Now Vk is equal to value of the first BZ and Ω is equal to volume of the unit cell in

the direct space. Thus we get

Vk
vk =
N (7)
(2π)3
=
NΩ

Due date: April 9, 2021, 11:55 pm 2

Semester: Spring 2021 PHY 535/PHY 332: (Advanced) Condensed Matter Physics

(2π)3 (8)
vk =
Vsolid

The volume of a k-point is (2π)3 /Vsolid . The periodic potential does not change the

structure of the k-point.

2. Show that for a Bloch function in 1D

ψkn (x) = eikx ukn (x), (9)

the following Schrodinger equation holds for ukn :

~ 2 d2 ~2 k 2
   
~
− + kpx + V (x) ukn (x) = εn (k) − ukn (x). (10)
2m dx2 m 2m

Solution:

One dimensional Schrodinger equation:

~2 d2
− ψkn (x) + V (x)ψkn (x) = εn (k)ψkn (x). (11)
2m dx2

Substituting ψkn from equation (8),

~2 d2 ikx
εn (k)eikx ukn = − 2
(e ukn ) + V (eikx ukn ),
2m dx
~2 d
 
ikx d
=− e ukn + ike ukn + V (eikx ukn ),
ikx
2m dx dx

Due date: April 9, 2021, 11:55 pm 3

Semester: Spring 2021 PHY 535/PHY 332: (Advanced) Condensed Matter Physics

~2 2
 
ikx ikx d ikx d ikx d 2 ikx
εn (k)e ukn =− e ukn + ike ukn + ike ukn − k e ukn
2m dx2 dx dx

+ V (eikx ukn ),
~2 2
 
ikx d ikx d
=− e ukn + i2ke ukn − k e ukn + V eikx ukn ,
2 ikx
2m dx2 dx
~2 d2 ~2 k 2
 
~ d
= − ukn + k(−i~ )ukn + ukn + V ukn eikx .
2m dx2 m dx 2m

d
Using definition of momentum operator along x, px = −i~ dx , we obtain

~2 d2 ~2 k 2
 
~
εn (k)ukn = − ukn + kpx ukn + ukn + V ukn (12)
2m dx2 m 2m

Upon the arranging this given the desired form of the Schrodinger equation for the

periodic function ukn (x):

~ 2 d2 ~2 k 2
   
~
− + kpx + V (x) ukn (x) = εn (k) − ukn (x). (13)
2m dx2 m 2m

3. Consider a simple cubic lattice of a monovalent element. What is the radius of

the Fermi sphere kF relative to the size of the first Brillouin zone (FBZ), ki ? Will

distortion of the spherical Fermi surface occur?

Solution:

The reciprocal lattice of a simple cubic lattice is also cubic with edge length 2π/a.

The minimum distance from the origin (kx , ky , kz ) = 0 to the nearest zone boundary

Due date: April 9, 2021, 11:55 pm 4

Semester: Spring 2021 PHY 535/PHY 332: (Advanced) Condensed Matter Physics

is π/a. Let ki = π/a.

As kF = (3π 2 n)1/3 and n = 1/a3 , we have

1/3
3π 2

kF a
=
ki a3 π
 1/3 (14)
3
= = 0.9848.
π

Yes, distortion of the spherical Fermi surface occur because the Fermi surface is close

upto 98% to the boundaries. The diagram below shows the relation of the FBZ

(cube) and the Fermi sphere is approximately shown below.

4. Consider a BCC monovalent metal. It’s primitive lattice vectors are

a
~a = (1, 1, −1)
2
~b = a (−1, 1, 1) (15)
2
a
~c = (1, −1, 1)
2

Due date: April 9, 2021, 11:55 pm 5

Semester: Spring 2021 PHY 535/PHY 332: (Advanced) Condensed Matter Physics

where (1, 1, −1) represents the vector î + ĵ − k̂ and so on.

(a) Show that the reciprocal lattice vectors are:

2π
a~∗ = (1, 1, 0)
a
2π
b~∗ = (0, 1, 1) (16)
a
2π
c~∗ = (1, 0, 1).
a

Solution:

Take ~a, ~b, ~c, as the direct lattice primitive basis vectors of the face centered cubic

lattice, which are:

a
~a = (1, 1, −1)
2
~b = a (−1, 1, 1) (17)
2
a
~c = (1, −1, 1)
2

Take ~a∗ , ~b∗ , ~c∗ , as the basis vectors in reciprocal space. To find these basis vectors

we can use the following equations with Ω = ~a.~b × ~c

~b × ~c
~a∗ = 2π
Ω
~b∗ = 2π ~c × ~a (18)
Ω
~a × ~b
~c∗ = 2π
Ω

Due date: April 9, 2021, 11:55 pm 6

Semester: Spring 2021 PHY 535/PHY 332: (Advanced) Condensed Matter Physics

Now,  
 
1
 1 −1
3   a3
 
a
~a.(~b × ~c) = −1 1 1 = . (19)
8  
 4
 
 1 −1 1 
 
 
 
 î k̂ k̂ 
 
2 
 
8π a  2π
~a∗ = 3 . −1 1 1 = (1, 1, 0) (20)
a 4   a
 
 1 −1 1
 

Similarly,

~b∗ = 2π (0, 1, 1)
a (21)
2π
~c∗ = (1, 0, 1)
a

These vectors define a primitive cell in the reciprocal space, indicating an FCC

reciprocal lattice.

(b) Construct the first Brillouin zone and show that a dodecahedron (with 12 sides)

is formed. Where are the 12 planes in terms of kx , ky and kz ?

Solution:

We construct a Wigner Seitz cell. The boundary planes bisect ±~a∗ , ±~b∗ , ±~c∗ at

(kx , ky , kz ) = (±1, ±1, 0), (±1, 0, ±1), (0, ±1, ±1). These are 12 planes.

(c) What is the minimum distance from the origin of the k-space to the nearest
√
2π
zone boundary? Show that the distance is ki = a
.

Solution:

Due date: April 9, 2021, 11:55 pm 7

Semester: Spring 2021 PHY 535/PHY 332: (Advanced) Condensed Matter Physics

The minimum distance of any one such plane (e.g. (±1, ±1, 0) = (kx , ky , kz ))

from the origin is

√
πp 2 2
π 2 (22)
ki = (±1) + (±1) = .
a a

1
(d) What is the number of electrons per unit volume (n)? Find kF = (3π 2 n) 3 where

kF shows the size of the Fermi sphere.

Solution:

For body centered cubic lattice, we have two atoms per unit cell (one electron

per unit cell). So,

2
n= . (23)
a3

1
kF = (3π 2 n) 3
 13 1 (24)
(6π 2 ) 3

2 2
= 3π 3 =
a a

kF
(e) Find ki
. How far or close to the zone boundaries does the Fermi surface extend?

Due date: April 9, 2021, 11:55 pm 8

Semester: Spring 2021 PHY 535/PHY 332: (Advanced) Condensed Matter Physics

Solution:

From part (c) and (d),

1
kF (6π 2 ) 3 /a
= √
ki π 2/a
1
(6π 2 ) 3
= √
π 2
 2  13 (25)
6π 1
= 3
√
π 2
  13
6 1
= √ = 0.88
π 2

So, the Fermi surface extents to about 88% of the zone boundaries.

(f) Repeat all the above calculations for a monovalent FCC metal. Which of the

FCC or BCC lattices is more likely to have a distorted Fermi sphere?

Solution:

Primitive lattice vectors of FCC lattice are

a
~a = (0, 1, 1)
2
~b = a (1, 0, 1) (26)
2
a
~c = (1, 1, 0)
2

Due date: April 9, 2021, 11:55 pm 9

Semester: Spring 2021 PHY 535/PHY 332: (Advanced) Condensed Matter Physics

And reciprocal lattice vector are

2π
a~∗ = (−1, 1, 1)
a
2π
b~∗ = (1, −1, 1) (27)
a
2π
c~∗ = (1, 1, −1).
a

The boundary planes bisect ±~a∗ , ±~b∗ , ±~c∗ at (kx , ky , kz ) = (±1, ±1, ±1).

The Minimum distance of any one such plane from the origin is

√
πp π 3 (28)
ki = (±1)2 + (±1)2 + (±1)2 = .
a a

For face centered cubic lattice, we have four monovalent atoms per unit cell

(four electrons per unit cell). So,

4
n= . (29)
a3

Due date: April 9, 2021, 11:55 pm 10

Semester: Spring 2021 PHY 535/PHY 332: (Advanced) Condensed Matter Physics

1
kF = (3π 2 n) 3
 13 1 (30)
(12π 2 ) 3

2 4
= 3π 3 =
a a

From equation (26) and (28),

1
kF (12π 2 ) 3 /a
= √
ki π 3/a
1
(12π 2 ) 3
= √
π 3
1 (31)
12π 2 3 1

= √
π3 3
  13
12 1
= √ = 0.903
π 3

So, the Fermi surface extents to about 90.3% of the zone boundaries.

Fermi surface for FCC monovalent extends more toward boundaries than BCC

so it will undergo a greater degree of distortion.

Due date: April 9, 2021, 11:55 pm 11