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some principles in basic solid physics

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M.C. Chang

Energy bands

(<<) Nearly-free electron limit

Bragg reflection and energy gap

Bloch theorem

The central equation

Empty-lattice approximation

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

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

The difference is the energy gap.

For U(x)=U cos(2x/a)

0

z

a

h

h

2e

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

a 0

Energy dispersion

of the 1st Brillouin zone

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

Calculated

electron energy

dispersion

Energy bands

(Kittel, p.170)

Bloch theorem (1928)

The electron states in a periodic potential is of the form

rr

r

r

ik r

kr (r ) = e ukr (r )

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)

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

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

the total number of primitive cells in a crystal.

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?)

Keypoint: go to k-space to simplify the calculation

Fourier transform

1. the lattice potential

U ( x ) = U G eiGx

G=2pn/a

G >0

Schrodinger equation

(U0=0)

G >0

( x ) = C (k )eikx

k=2pn/L

p2

U

(

x

)

+

( x) = ( x)

2

m

aka. the central eq.

h2 k 2

( k ) C (k ) + U GC (k G ) = 0, k

2m

G

other C(k-G) (G)

For a given k, there are many eigen-energies n, with

corresponding eigen-vectors Cn.

(and a specific n)

nk ( x) = Cn (k G )ei ( k G ) x

G

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]

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.

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 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

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 )

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 ).

Band structure n(kx,ky) in 2-dim

Origin of energy gaps: Bragg reflection

Laue condition

r

G

$

k G =

2

G/2

Kittel, p.227

l How to fold a parabolic surface back to the first BZ?

l Take 2D square lattice as an example

k-space

2p/a

l In reality, there are

energy gaps at BZ

boundaries because of

the Bragg reflection

The folded parabola

along M is different

the major directions, for

2D square lattice, they

are X, XM, M

2p/a

Folding in 3-dim

an empty fcc lattice

copper (fcc crystal, 3d104s1)

Covalent solid,

Alkali metal,

d-electrons in

transition metals

noble metal

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