SOLID STATE PHYSICS HW#7

Question 1. Square Lattice, free electron energies(Kittel 7.1). (a) The free electron kinetic energy is given by E=
2 k2

2m

(1)

2 At the corner of the rst zone ( a , a ), |k | for the two dimensional wave vector k = kx i + ky j is

equal to to
2 a2

2 2 , a2

which leads to E =
2 2 . 2ma2

2 2 . ma2

2 At midpoint of a side face of the zone ( a , 0), |k | is equal

leading to E =

The ratio of former to latter is 2.

3 2 a2

(b) In 3 dimensions, |k |2 for a wave vector k = kx i + ky j + kz k is equal to

of the rst zone ( a , a , a ). Then the free electron energy is E = 3 2 2 2ma2
2 2 . 2ma2

at the corner
2 , a2

2 . At ( a , 0, 0), |k | is

corresponding to an energy E =

The ratio is 3. In d dimensions, the ratio is equal to d.

(c) For divalent metals (metals with even number of valence electrons per primitive cell) a band overlap occurs: Instead of one lled band giving an insulator, we can have two partially lled bands giving a metal. The kinetic energy dierence between the boundary and the middle of the 1st BZ causes such an overlap which leads to partially lled orbitals, leaving room for electron hopping, namely resulting in a nite conductivity. Question 2. Kronig-Penney Model (Kittel 7.3). (a) For a square well potential (U = 0 for 0 < x < a, and U = U0 for b < x < 0), consider two solutions of the Schr odinger equation:

I = AeiKx + BeiKx II = CeQx + DeQx

for U = 0 , for U = U0 ,

(2)

For a square well potential, there are 4 boundary conditions. 2 of them are from continuity of wave functions and their derivatives: I (a) = II (a) , dI dII |x=a = |x=a , dx dx (3)

The other 2 boundary conditions are derived from Bloch theorem, that is, from periodicity of the wavefunctions: k (r) = uk (r)eikr where uk (r) = uk (r + T ) . T : lattice translation vector . (4)

These 4 boundary conditions result in 4 equations, namely: A+B = C +D, (5)

ik (A B ) = Q(C D) , AeiKa + BeiKa = (CeQb + DeQb )eik(a+b) , iK (AeiKa BeiKa ) = Q(CeQb DeQb )eik(a+b) . The determinant of matrix of the coecients A, B, C, D is then equal to Q2 K 2 sinh Qb sin Ka + cosh Qb cos Ka = cos k (a + b) , 2QK which should vanish in order to obtain nite coecients.

(6)

(7)

(8)

(9)

Consider the dirac delta potential limit of the determinant equation above. The limit in order to obtain dirac delta function is b 0, U0 , Q >> K , and Qb << 1. Under these conditions, the equation reduces to P Ka sin Ka + cos Ka = cos ka , where P Q2 ab . 2 (10)

Setting k = 0 as in the question and using Ka << 1 for nding the energy of the lowest energy band, one should obtain P K 2 a2 Ka + 1 Ka 2 Then the energy for the lowest energy band is E = (b) For k = a , eq. (10) reduces to P Ka sin Ka + cos Ka = 1 . (12)
2K2 2m

1. =
2P . ma2

(11)

In the vicinity of the zone boundary, in order to nd the band gap, taking Ka = + , where << 1 and looking for the solutions of is convenient. Eq. (12) is rewritten as P ( ) 1 +
2P .

2 = 1 . 2

(13)

There are two solutions for : 1 = 0 and 2 = energy is E=

2 (

Here, 2 causes a nite energy gap. The total

22 2 + )2 = + . 2ma2 2ma2 ma2

(14)

The second term corresponds to the energy gap at k = a. Question 3. Square Lattice (Kittel 7.6). The potential energy is given by U (x, y ) = 4U cos 2x 2y cos . a a (15)

In terms of Fourier components, the potential energy is equal to U (x, y ) =

G G

UG,G eiGx eiG y = 4

G>0

cos Gx
G >0

UG,G cos G y .

(16)

The coecient UG,G is found as follows:

1 1

UG,G =

dx
0 0

dyU (x, y ) cos Gx cos G y .

2 a ,

(17)

Here the reciprocal lattice vectors G = G are equal to

since the energy gap we are looking for is

equivalent to the energy dierence of two ends of the Brillouin zone, namely ( a , a ) and ( a , a ).

Actually, the coecient UG,G gives us the potential energy dierence between two lattice layers
corresponding to ( a , a ) and ( a , a ) in k-space, respectively.

UG,G is found using the following orthogonality condition,

L

dx cos
0

2nx 2mx L cos = n,m , a a 2

(18)

and is equal to UG,G = U . In 2 dimensions, the central equation is (k )C (kx , ky ) +

G,G

C (kx G, ky G ) = 0 .

(19)

Here, C (kx , ky ) are the coecients of the Fourier components of the wave function (see Kittel), and k
2 k2 2m .

Remember, the central equation is the characteristic equation (the determinant corresponds

equation which is used for nding eigenvalues) of the Hamiltonian matrix in k-space. to energy eigenvalues.

1 At the boundary of 1st Brillouin zone, k = a = 2 G. Then the two equations derived from

the central equation are as follows: 1 1 ( )C ( G) U C ( G) = 0 , 2 2 1 1 ( )C ( G) U C ( G) = 0 . 2 2 The determinant of the 2 2 coecient matrix above gives the two energies, 1 = 1 = U . Ultimately, the energy gap is 2U at the corner point of the Brillouin zone. (20) + U and