LECTURE 9 – Crystal Potentials

1.11 One-Dimensional Crystal

In a crystal, electrons move in potential, V, produced by regularly-spaced ion cores

Experimentally, we have x-ray diffraction and this indicates a regular spacing and a
peridic potential of a crystal lattice which is like a string of finite wells!

V(x)

-3a/2 -a/2 a/2 3a/2

lattice of ion cores a = lattice constant

To solve for the electron behavior in a crystal we need to solve for ψ. The periodic nature
of V(x) suggests the use of Fourier series techniques.

Where we use a functional form like (determining V(x) in terms of a set of frequencies
Gn);

2 nπ
V ( x ) = ∑n VG e iGn x (34) Gn = n – integer
a

a
1
VG = ∫
2πa o
V( x )e − jG n x dx (35)

A solution for this problem can be shown to have the form (Bloch’s Theorem)
ikx
ψ(x) = U(x)e

Which is similar to a plane wave free electron solution. Instead of a constant amplitude,
we have U(x) where U(x) is periodic with period of the lattice in x. k is associated with
the momentum of a quantum state in electron energy. It can be shown that unique k
values lie only between - π / a and π / a and that ψ (k) is periodic over 2π / a.

Lecture 9: Crystal potential September 2000 1

Special Case #1: free electrons V(x) -> 0 This is similar to what we solved before, but
we force a periodic solution!!! Not quite like free electrons. Often draw only restricted k
from 0 to π/a

The solution produces a parabolic E(k) relationship.

2
(k − G n ) 2
∴Ek = (40)
2m
Each n provides one parabola to E is a periodic function of k
E(k) plot. With a periodicity of 2π / a

G1
periodic
G0 solution

G-1

-π / a 0 π/a

E
Draw only region
from π / a < k < π / a

We call this the 1st

Brillouin zone

0 π/a k

We have that E is continuous from 0 to infinity --- ‘no gaps’

Valid k for the region π / a < k < π / a, in which E is multivalued many E’s for one k
value! Strange?

Lecture 9: Crystal potential September 2000 2

Special Case #2: V(x) is a cosine – closer to a crystal potential.

V(x)

Vo

X
-a/2 a/2

2π 2π
 2πx  j x −j x
V( x ) = 2Vo cos  = Vo e a + Vo e a
 a 

A general solution is difficult. However we can find an interesting solution at the edge of
π
the Brillouin zone. We will find a solution for k = .
a
Take a good guess for form of the wave function,

π π
j x −j x
ψ ( x ) = C k e jkx + C −k e − jkx = C π e a
+ Cπ e e a

a a

At edge of Brillouin zone S.E. becomes (do not try to do it!) after substitution:

 2π2 

 2
− E C π + Vo C π = 0
 2ma  a −
a

and

 2π2 


 2
− E C − π + Vo C π = 0
 2 ma  a a

 2π 2 1


1st equation gives ∴C π = −  2

− E  C π
−
a  2ma  Vo a
and we have

Lecture 9: Crystal potential September 2000 3

   2π 2
2
 1 
∴ −  2
− E 
 V + V 
o Cπ = 0
  2ma  o  a

2
 2π 2 


This has an “interesting” solution (i.e, C π ≠ 0 ) only if V =  2

− E  2
o
a  2ma 

π22
 2π 2 
i.e. if Vo = −E or Vo = −  − E 
 

2ma 2  2ma
2


and

π22
π22
E= − Vo E= + Vo
 

2ma 2 2ma 2

So we find that the cosine potential splits the energy levels at the band edge. (k=π/a)

states
Disturbed Solution
Vo != 0

+Vo
Disallowed E-values or electronic states
Free Electron solution Vo =0
-Vo

states

Leaving a region of disallowed energies

We often show a less detailed plot with only allowed states of E versus position.

states

gap (2Vo)

states

Lecture 9: Crystal potential September 2000 4

As a general principle, the presence of a periodic potential separates the electron energies
into allowed bands separated by band gaps.

Lecture 9: Crystal potential September 2000 5