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Bloch ' S Theorem

Bloch's theorem describes the eigenstates of a single-electron Hamiltonian with a periodic potential. It states that the eigenstates can be written as a plane wave modulated by a periodic function, known as a Bloch wave. Specifically, the eigenstates take the form of ψ(r)=eik·ruk(r), where uk(r) has the same periodicity as the lattice. This means that ψ(r+R)=eik·Rψ(r) for any lattice vector R. Bloch's theorem is proved by considering the lattice translation operator and its commutation with the Hamiltonian. The allowed k vectors are determined by the Born-von Karman boundary condition, restricting k to

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355 views

Bloch ' S Theorem

Bloch's theorem describes the eigenstates of a single-electron Hamiltonian with a periodic potential. It states that the eigenstates can be written as a plane wave modulated by a periodic function, known as a Bloch wave. Specifically, the eigenstates take the form of ψ(r)=eik·ruk(r), where uk(r) has the same periodicity as the lattice. This means that ψ(r+R)=eik·Rψ(r) for any lattice vector R. Bloch's theorem is proved by considering the lattice translation operator and its commutation with the Hamiltonian. The allowed k vectors are determined by the Born-von Karman boundary condition, restricting k to

Uploaded by

Raphaela Lima
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© © All Rights Reserved
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Bloch’s theorem

General properties for a singe-electron Hamiltonian

 2 2     
H   U (r ), where U (r  R )  U (r ) for all R in a Bravais lattice
2m

The eigenstates of such a one-electron Hamiltonian can be written as


 
 nk ( r )  e u nk ( r )
 i k r 

where
  
unk (r  R)  unk (r )
Another statement of Bloch’s theorem

The eigenstates of the Hamiltonian can be chosen to satisfy that

   

 (r  R)  e  (r )
ik  R
Proof of Bloch’s theorem:

Defining a lattice translation operator TR


  
TR f (r )  f (r  R)

Lattice translational symmetry


      
 TR H  H (r  R ) (r  R )  H (r ) (r  R)  HTR

TR H  HTR

On the other hand

TRTR '  TR 'TR  TR  R '


Each TR is associated with a good quantum number, consequencely, the
eigenstates can be chosen as eigenstates of TR simultaneously.

H  E

TR  c(R)


Now we will find the eigenvalues c(R )
  
TRTR 
'
 c( R' )TR  c( R)c( R' )
 
TRTR 
'
 TR  R 
'
 c( R  R' )
   
 c ( R  R ' )  c ( R )c ( R ' )
   
Let R  n1a1  n2 a2  n3 a3
  n1  n2  n3
 c( R)  c(a1 ) c(a2 ) c(a3 )

where ai are three primitive vectors for the Bravais lattice.

We can always write the c(ai ) as

c(ai )  ei 2 xi

Introducing    
k  x1b1  x2b2  x3b3
  
where bi are the reciprocal lattice vectors satisfying bi  a j  2 ij ,

we find that
  
ik  R
c( R)  e

So that
 
   

TR  e 
ik  R
  (r  R)  e  (r )
ik  R
Born-von Karman boundary condition
  
 (r  N i ai )   (r )
 
 e  1  ei 2 N i xi  1
iN i k ai

m
 xi  i , mi integral
Ni
The general form of allowed Bloch wave vector

 3 mi 
k   bi , mi integral
i 1 N i

Volume occupied by per allowed wave vector in k-space


  
 b1  b2 b3  1    (2 ) 3
k    
N1  N 2 N 3  N

  b1  b2  b3  V
Another proof of Bloch’s theorem

We can expand any function satisfying periodic boundary condition as follows,



 (r )   cq e

iq  r

q
On the other hand, the periodic potential can be expanded as
  
U (r )  

U  e r
K
i K

K
where the Fourier coefficients read vector in reciprocal lattice

1   

U K   dr e r U (r )
 i K

v cell

Then we can study the Schrödinger equation in k- space.


Kinetic part
p2  2 2  2 q 2 iqr
    cq e
2m 2m 
q 2m

The term in potential energy


 
U   c e

i K r iq  r

U e 
K

q

K q
  
 
 
i ( K  q ) r i q ' r

U  ce
K q 
U c   
K q ' K
e
 
K ,q K ,q '

Schrödinger equation in k- space.

  2 q 2  
e  E cq  


iq  r

U K 'cq  K '   0

q  2m  K' 
Schrödinger equation in k- space.

  2q 2 
  E cq  

U K 'cq  K '  0
 2m  K'

     
q  k  K , K '  K ' K 
  2
  (k  K )
2

  E  ck  K  

U K ' K ck  K '  0
 2m  K'

     
For any fix k in the first Brillouin zone, it only couples to k , k  K , k  K ' ,  ,
Then the wave function will be of the form
    
  

 k (r )  

c  e
k K
i ( k  K )  r
 e i k  r
 k  K
c  e  i K  r
 e i k r
u ( r )
K K


u (r )  
 
 iK  r   
where

ck  K e
  satisfies u (r  R)  u (r )
K
General remarks on Bloch’s theorem
   
 Wave vector k , crystal momentum k , and electron momentum p  
i
   
  
 
p nk   nk  (e ik  r
u (r ))  k  nk  e

nk
ik  r
unk (r )
i i i
not a momentum eigenstate,
 Equivalence between different wave vectors broken continuous symmetry
    
ik  r     
ik ' r  iK r 
Replace k by k '  k  K , e unk (r )  e e unk (r )
 
 
    
  
( r  R )   
 unk ' (r )  e unk (r )  u nk ' (r  R)  e
 i K r   i K
unk (r  R)  unk ' (r )

 Band index 
 For a given k , we expect to find infinite family of solutions with discretely spaced
energy eigenvalues, which we label with the band index n.

 Band structure: Periodic functions of k in the reciprocal space
 
 n ,k  K (r )   n,k (r ), En,k  K  En ,k
 Collisionless electron movement in a perfect crystal
  1  
vn ( k )   k E n ( k )
 It contradicts Drude’s ansatz
Electrons in a weak periodic
potential
• Perturbation theory:
• Applicability:
– Metals in groups, I, II, III and IV, s and p electrons
– Pauli exclusion, conduction electron-ion separation is not
very small, where core electrons have occupied the
immediate neighborhood of the ions.
– Screening effect will reduce the total effective potential.
Generic perturbation approach
We begin with Schrödinger equation in periodic potential in k-space
  2
  (k  K )
2

  E  ck  K  

U K ' K ck  K '  0,
 2m  K'

with Bloch wave function


  

 (r )  

k 
ck  K e
 
i ( k  K ) r
.
K

For real potential, we have

U  K  (U K )* ,
and can choose
1  
U0   U (r )  0
v cell
d r

by shifting the energy zero.


Free electron
  2
  (k  K )
2

Uk  0  
  E  ck K  0,
 2m 
2 2
 q
Introducing nonperturbative energy Eq0 
2m
  
 EE 0 
k K
,  k  e i ( k  K ) r
  
Issue: For a given k there may be several reciprocal lattice vectors K1 ,  , K m ,
satisfying

Ek0  K1    Ek0 K m


 
 Case 1: Fix k and consider a particular reciprocal lattice vector K1 such that
0 0
the free electron energy Ek  K1 is far away from the values of Ek  K (for all

other K ) compared with U
  
|E 0 
k  K1
E 0 
k K
|  U , for fixed k and all K  K1


 Case 2: Suppose the value of k is such that there are reciprocal lattice
 
vectors K1 ,  , K m , with Ek0  K , , Ek0  K all within order U of each other, but
1 m
0
far apart from the Ek  K on the scale of U

  
|E 0

k  Ki
E 0

k K
|  U , i  1, , m, K  K1 , , K m
Case 1: nondegenerate perturbation theory
( E  Ek0 K )ck  K  

U K ' K ck  K '
K'

 ( E  Ek0 K1 )ck  K1  



U   c 
K  K1 k  K
K
 
For K  K1 , in the spirit of perturbation, | ck  K || ck  K1 |,

U K ' K ck  K ' U K1  K ck  K1 U K ' K ck  K '


ck  K    
K ' E  Ek  K E  Ek  K K ' K1 E  Ek0 K
 0
 0

 

U K1  K ck  K1


  O(U 2 )
E  Ek0 K

U K  K1U K1  K
 (E  E 0 
k  K1
)ck  K1   ck  K1  O(U 3 )

K E  Ek0  K
| U K  K1 |2
 E  Ek0 K1    O(U 3 )

K E  Ek0 K

The leading correction is of the order of U2


Case 2: degenerate perturbation theory

( E  Ek0 K i )ck  K i  

U K  K i ck  K
K
m
  U K j  K i ck  K j    
U K  K i ck  K
j 1 K  K1 ,K m

  
For K  K1 ,  , K m ,

1  m 
ck  K    U K  K ck  K   U K '  K ck  K ' 
       
E  Ek0 K  j 1 j    
 
j
K ' K1 ,, K m

m
1

E  Ek0 K
 K j K k K j
U   c    O (U 2 )
j 1
m
1
ck  K 
E  Ek0  K
U
j 1
c
   
K j K k K j
 O(U 2 )

m
 ( E  Ek0  K i )ck  K i   U K j  K i ck  K j additional terms
j 1

m  U K  K i U K j  K 
   c    O(U 3 )
 K  K ,K E  E 0   k K j
j 1  1 m k K 

The leading corrections in U is given by


m
( E  Ek0 K i )ck  K i   U K j  K i ck  K j , i  1, , m
j 1

The leading correction is of the order of U but not U2.


Energy levels near a single Bragg plane

Degenerate perturbation theory, only two reciprocal lattice vectors K1 and K2 are involved.

( E  Ek0 K1 )ck  K1  U K 2  K1 ck  K 2


( E  Ek0 K 2 )ck  K 2  U K1  K 2 ck  K1
     
q  k  K 1 , K  K 2  K1 

( E  Eq0 )cq  U K cq  K


two-level problem
(E  E 0
 
qK
)c  
qK
U c   
K qK
 
E E
0

q
0
 
qK
, |E E
0

q
0
 
qK '
| U for K '  K , 0
( E  Eq0 )cq  U K cq  K
( E  Eq0 K )cq  K  U  K cq  K

1/ 2
 E  E 0

0
  
2

1 0
 E  ( Eq  Eq  K )    U 
0  q qK 2

2  2 

K

 

When q is on the Bragg plane

Eq0  Eq0 K
E  Eq0  U K
Energy bands in one dimension
Summary
• Bloch’s theorem
– The concept of lattice momentum
– The wave function is a superposition of plane-wave states with
momenta which are different by reciprocal lattice vectors
– Periodic band structure in k-space
– Short-range varying potential → extra degrees of freedom →
discrete energy bands
– Coherent (non-dissipative) motion of electrons in a perfect crystal
• Applicability of weak potential
• The leading order correction by weak potention
– Non-degenerate case: U2 correction
– Degenerate case: U correction

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