Scribd
Upload
115 views

Energy Bands: - ( ) Nearly-Free Electron Limit

Energy bands can be described using different models depending on the material: 1. Nearly-free electron model is good for materials with weak lattice potential like Na and Al. Bragg reflection at zone boundaries leads to energy gaps. 2. Tight-binding model is better for covalent solids, d-electron transition metals, and noble metals where electron-lattice interaction is strong. 3. Bloch's theorem states that electron wavefunctions in a periodic potential have the form of a plane wave multiplied by a lattice periodic function. 4. Allowed k-points are determined by boundary conditions. The number of k-points equals the number of unit cells in the Brillouin zone.

Uploaded by

劉絮
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
115 views

Energy Bands: - ( ) Nearly-Free Electron Limit

Energy bands can be described using different models depending on the material: 1. Nearly-free electron model is good for materials with weak lattice potential like Na and Al. Bragg reflection at zone boundaries leads to energy gaps. 2. Tight-binding model is better for covalent solids, d-electron transition metals, and noble metals where electron-lattice interaction is strong. 3. Bloch's theorem states that electron wavefunctions in a periodic potential have the form of a plane wave multiplied by a lattice periodic function. 4. Allowed k-points are determined by boundary conditions. The number of k-points equals the number of unit cells in the Brillouin zone.

Uploaded by

劉絮
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
You are on page 1/ 18

Dept of Phys

M.C. Chang

Energy bands
(<<) Nearly-free electron limit
Bragg reflection and energy gap
Bloch theorem
The central equation
Empty-lattice approximation

(>>) Tight-biding limit


For history on band theory, see , by , chap 4

Nearly-free electron (NFE) model


n NFE Model is good for Na, K, Al etc, in which the lattice potential
is only a small perturbation to the electron sea.
Free electron plane wave
rr
r
ik r
r
k (r ) = e , k x = nx 2 / L, ... etc
Consider 1-dim case, when we turn on a lattice potential with period
a, the electron wave will be Bragg reflected when k=
/a, which
forms two different types of standing wave. (Peierls, 1930)

c
= cce

h a2 cos(x / a),
h = i a2 sin(x / a).

+ = c eix / a + e ix / a =

Density distribution

ix / a

e ix / a

These 2 standing waves have different electrostatic energies.


The difference is the energy gap.
For U(x)=U cos(2x/a)

E g = dxU ( x )( e) | ( x )|2 | + ( x )|2


0

z
a

h
h

2e
= U dx cos(2x / a ) sin 2 x / a cos2 x / a = eU
a 0

Energy dispersion

Electrons group velocity is zero near the boundary


of the 1st Brillouin zone

Q: where are the energy gaps when U(x)=U1 cos(2x/a)+U2 cos(4x/a)?

The Kronig-Penny model (1930)

Let b0, but keeps bV0 a constant (called a Dirac comb), then

Calculated
electron energy
dispersion
Energy bands
(Kittel, p.170)

General theory for an electron in a weak periodic potential

|(x)|2 is the same in each unit cell.


Bloch theorem (1928)
The electron states in a periodic potential is of the form
rr
r
r
ik r
kr (r ) = e ukr (r )

where uk(r)= uk(r+R) is a cell-periodic function


The cell-periodic part uk(x) depends on the form of the
periodic potential.
A simple proof for 1-dim:

(x+a)=C(x)
Consider periodic BC,
(x+Na)=(x)=CN(x)
C=exp(i2s/N), s=0,1,2 N-1
Write (x) as uk(x) exp(i2sx/Na)
then uk(x) = uk(x+a)

Allowed values of k are determined by the B.C.


Periodic B.C. r (rr + N i ari ) = r (rr ), i = 1,2,3 ( N1 N 2 N 3 = N )
nk
nk
r
r
(3-dim case)
iN k a
e

= 1, i = 1,2,3
r r
N i k ai = 2mi , mi Z , i = 1,2,3
r m1 r m2 r m3 r
b1 +
b2 +
b3
k=
N1
N2
N3
i

This is similar to the discussion in chap 4 about the


allowed values of k for a phonon.
r
r
r
r
b
b
b
1 r r r
3
1
2
3
k =

= b1 (b2 b3 )
N1 N 2 N 3
N

F
GH

I
JK

1 ( 2 )
V
r r r
, a1 (a2 a3 ) = v =
N v
N
(2 ) 3
, as in the free - electron case.
=
V

r r r
b1 (b2 b3 )
r
=N
3
k

Therefore, there are N k-points in the 1st BZ, where N is


the total number of primitive cells in a crystal.

Difference between conductor/insulator (Wilson, 1931)


There are N k-points in an energy band, each k-point can be
occupied by two electrons (spin up and down).
each energy band has 2N seats for electrons.
If a solid has one valence electron per primitive cell, then the energy
band is half-filled (conductor)
If two electrons per primitive cell, then there are 2 possibilities
(a) no energy overlap or (b) energy overlap

insulator

conductor

For example, all alkali metals are conductors, while alkali earth
elements can be conductor/insulator. (Boron?)

How do we determine uk(x) from the potential U(x)? (1-dim case)


Keypoint: go to k-space to simplify the calculation
Fourier transform
1. the lattice potential

U ( x ) = U G eiGx

G=2pn/a

U ( x) = U G eiGx + e iGx = 2 U G cos Gx


G >0

2. the wave function


Schrodinger equation

(U0=0)

G >0

( x ) = C (k )eikx

k=2pn/L

p2

U
(
x
)
+

( x) = ( x)
2
m

Schrod. eq. in k-space


aka. the central eq.

h2 k 2
( k ) C (k ) + U GC (k G ) = 0, k
2m
G

Solve one k at a time, but notice each C(k) is related to


other C(k-G) (G)
For a given k, there are many eigen-energies n, with
corresponding eigen-vectors Cn.

Focus on one k in the first BZ


(and a specific n)
nk ( x) = Cn (k G )ei ( k G ) x
G

The Bloch state ynk(x) is a superposition of exp[i(k-g)x], exp[ikx], exp[i(k+g)x]


The energy of ynk(x) is n(k)

-g

(g=2p/a)
e

exp[i(k+g)x] exp[ikx]

exp[i(k-g)x]

If k is close to 0, then the most significant component of


y1k(x) is exp[ikx] (little superposition from other plane waves)
If k is close to g/2, then the most significant components of
y1k(x) and y2k(x) are exp[i(k-g)x] and exp[ikx], others can be
neglected.

For example, U(x) = 2U cos2px/a = U exp(2pix/a)+U exp(-2pix/a)


There are only 2 components Ug=U-g=U (g=2p/a)
Matrix form of the central eq.
O

F
GG
GG
GG
H

( k = h 2 k 2 / 2m)

kg

0
0

0
0

U
0

k+g
U

k 2 g

I F C ( k 2 g )I
JJ G C(k g) J cutoff for
0
GJ G C(k ) JJ = 0 kg/2!
0
JJ G C(k + g) J
U
G
J
J
K H C ( k + 2 g )K
0

k +2 g

The eigenvalues n(k) determines the energy band


The eigenvectors {Cn(k-G), "G} determines the
actual form of the Bloch states
nk ( x ) = Cn ( k G ) ei ( k G ) x = eikx unk ( x )
G

where unk ( x ) = Cn ( k G ) e iGx

check

r
r
n ,kr +Gr (r ) = n ,kr (r );
r r
r
r
r
ik R
n ,kr (r + R) = e n ,kr (r )

What are the eigen-energies and eigen-states when U=0?

Energy levels near zone boundary k=g/2


2 2
Cut-off form of the central eq. (k = h k / 2m, U < 0)

FG
H

kg

Energy eigenvalues
~
define k = k g / 2
then

IJ FG C(k g)IJ = 0
K H C( k ) K

U
k

(k ) =

FG
H

1
1
k g + k
2
2

~
2 g / 2
h2 k 2
~
(k ) = g /2 U +
1
2m
U

IJ
K

kg

i + b2U g
2

k ( x ) = C ( k g ) ei ( k g ) x + C ( k )eikx

Kittel, p.225

Sometimes it is convenient to
extend the domain of k with the
following requirement
nkr + Gr = nkr ,
r
r
n ,kr + Gr (r ) = n ,kr (r ).

NFE model in more than 1 dim (a rough discussion)


Band structure n(kx,ky) in 2-dim
Origin of energy gaps: Bragg reflection

Laue condition

r
G
$
k G =
2

G/2

Bragg reflection whenever k hits the BZ boundary

Kittel, p.227

Folding in 2-dim, the empty lattice approximation


l How to fold a parabolic surface back to the first BZ?
l Take 2D square lattice as an example
k-space

2p/a

Folded parabola along X (reduced zone scheme)


l In reality, there are
energy gaps at BZ
boundaries because of
the Bragg reflection
The folded parabola
along M is different

l Usually we only plot


the major directions, for
2D square lattice, they
are X, XM, M

2p/a

Folding in 3-dim

The energy bands for


an empty fcc lattice

Actual Band structure for


copper (fcc crystal, 3d104s1)

Tight binding model (details in chap 9)

Covalent solid,

Alkali metal,

d-electrons in
transition metals

noble metal

You might also like