PHY 140A: Solid State Physics

Solution to Homework #8
Xun Jia1
December 11, 2006

1 Email:

jiaxun@physics.ucla.edu

Fall 2006

c Xun Jia (December 11, 2006)

Physics 140A

Problem #1
Sqrare lattice, free electron energies.
(a). Show for a simple square lattice (two dimensions) that the kinetic energy of a
free electron at a corner of the first zone is higher than that of an electron at
midpoint of a side face of the zone by a factor of 2.
(b). What is corresponding factor for a simple cubic lattice (three dimensions)?
(c). What bearing might the result of (b) have on the conductivity of divalent metals?
Solution:

/a

k
k

Figure 1: Reciprocal space of 2D simple square lattice.

(a). As in Fig. 1, the reciprocal lattice of a simple square lattice in 2D is also a

simple square lattice with spacing 2/a. The 1st Brillouin zone is shown as in
the shaded area. Then at the corner of the zone, k1 = ex /a + ey /a, while
at the midpoint of a side k2 = ex /a. Therefore, the energies corresponding to
those two points are:
h
2 2
h
2 |k1 |2
=
2
2m
2m a2
h
2 |k2 |2
h
2 2
E2 =
=
2m
2m a2
E1 =

(1)

Fall 2006

c Xun Jia (December 11, 2006)

Physics 140A

obviously, E1 = 2E2 .
(b). Similarly, in 3D case, the reciprocal lattice is simple cubic with spacing 2/a,
and at the corner of the first zone k1 = ex /a + ey /a + ez /a, while at the
midpoint of a side k2 = ex /a. Therefore:
h
2 |k1 |2
h
2 2
=
3
2m
2m a2
h
2 |k2 |2
h
2 2
E2 =
=
2m
2m a2
E1 =

(2)

and hence E1 = 3E2 .

(c). In the divalent case, when the band gap at the midpoint of a face is smaller
than the the difference between the kinetic energy at this point and that at the
corner, some electrons will go into the second band, resulting in both empty
states and filled states in both bands. Whenever this happens, the material
would be a conductor rather than an insulator.
Whether this condition is satisfied depends on the details of the material, however, since the kinetic energy difference is so large, by a factor of 3 from part
(b), it is likely for this condition be satisfied in divalent materials.

Problem #2
Free electron energies in the reduced zone scheme. Consider the free electron
energy bands of an fcc crystal lattice in the approximation of an empty lattice, but in
the reduced zone scheme in which all ks are transformed to lie in the first Brillouin
zone. Plot roughly in the [111] direction the energies of all bands up to six times the
lowest band energy at the zone boundary at k = (2/a)( 12 , 21 , 12 ). Let this be the unit
of energy. This problem shows why band edges need not necessarily be at the zone
center. Several of the degeneracies (band crossings) will be removed when account is
taken of the crystal potential.
Write the energy as a function of v1 , v2 , v3 , and w, where the vi are the integer
coefficients appearing in the expression for the general reciprocal lattice vector and
w is a number between 0 and 1 representing the length of k.
Solution:
For fcc lattice with lattice a constant a, the reciprocal lattice is bcc with lattice constant 4/a. Along the [111] direction, in the reduced zone scheme, k =
w(1, 1, 1)/a, with w [1, 1]. From the general expression:
h
2
(k + G)2
2m
h
2
=
[(kx + Gx )2 + (ky + Gy )2 + (kz + Gz )2 ]
2m

(k) =

(3)

Fall 2006

c Xun Jia (December 11, 2006)

Physics 140A

[2,0,0]

[-2,0,0]

[-1,-1,1]

[1,1,-1]
3

[-1,-1,-1]

[1,1,1]

[0,0,0]
0
-1.2

-0.8

-0.4

0.0

0.4

0.8

1.2

Figure 2: Band structure of fcc lattice in first zone along [111] direction.

in the lowest band, G = 0, then along [111] direction:

h
2
h
2 2 2
2
(k) =
|k| =
3w
(4)
2m
2m a
!2
h
2
at zone boundary w = 1, we have 0 = 3
, which gives the unit of energy
2m a
in the plot as stated in the problem.
In general, for G = 2(v1 , v2 , v3 )/a with v1 , v2 , v3 integers for allowed bcc lattice
points in reciprocal space, we have:
h
2
(k + G)2
2m "

2
2
2 #
h
2

2
=
w+
v1 +
w+
v2 +
w+
v3
2m
a
a
a
a
a
a

(k) =

(5)

in the unit of 0 , this could be simplified as:

1
(k) = [(w + 2v1 )2 + (w + 2v2 )2 + (w + 2v3 )2 ]
3

(6)

taking all possible combinations of integers v1 , v2 and v3 , such that G = 2(v1 , v2 , v3 )/a
forms a bcc structure (remember in HW#1, we know this is equivalent to that the
sum of vi are either all even, or all odd,) we get all band structures as in Fig. 2. The
corresponding choices of vi are labelled next to the curves.
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Fall 2006

c Xun Jia (December 11, 2006)

Physics 140A

Remark: In the solution above, we take the reciprocal lattice vector G in the form:
G=

2
2
2
v1 ex +
v2 ey +
v3 ez
a
a
a

(7)

where integers vi are chosen such that the sum of them is either odd or even, to ensure
that the reciprocal space lattice is bcc, as it should be for a fcc lattice in real space.
After calculation, we end up with the expression of energy in the form of Eqn. (6),
and the choices of vi for first several energy bands are [000], [111], [111], [111], [111],
[200] and [200].
An equivalent way of doing this problem is to consider G in the form of:
G = v1 b1 + v2 b2 + v3 b3
2
2
2
=
v1 [ex + ey + ez ] +
v2 [ex ey + ez ] +
v3 [ex + ey ez ]
a
a
a

(8)

with bi the standard choices of the reciprocal vectors as in Kittel, and the choices of
vi are then all possible combinations of integers. Now following a same calculation:
h
2
(k + G)2
2m
1
= [(w + 2(v1 + v2 + v3 ))2 + (w + 2(v1 v2 + v3 ))2
3
+ (w + 2(v1 + v2 v3 ))2 ]

(k) =

(9)

This time, corresponding to the lowest several bands, since all combinations of vi are
allowed now, the choices are [000], [111], [111], [100], [100], [110], and [110]. A same
figure as Fig. 2 will then follow.
It is easy to verify the equivalence between above two ways of doing this problem.

Problem #3
Kronig-Penny model.
(a). For the delta-function potential and with P 1, find at k = 0 the energy of
the lowest energy band.
(b). For the same problem find the band gap at k = /a.
Solution:
(a). For the delta-function potential Kronig-Penny model, we derived the equation
relating K and k in Kittel:
P
sin Ka + cos Ka = cos ka
Ka
4

(10)

Fall 2006

c Xun Jia (December 11, 2006)

Physics 140A

When k = 0, cos ka = 1. For the lowest energy band, we are looking for the K
value closest to zero solving above equation. Since when P = 0, the solution is
obviously K = 0, it is reasonable to expect that when P 1, K will be very
close to zero, namely Ka 1. Expand Eqn. 10 for small Ka, we have:
P
1
[Ka + o(Ka)3 ] + [1 (Ka)2 + o(Ka)4 ] = 1
Ka
2

(11)

we then have, to the leading order:

K2
therefore the energy is:

2P
a2

(12)

h
2K 2
h
2P
=

2m
ma2

(13)

(b). When k = /a, cos ka = 1. Similarly, when P = 0, K = /a will solve

Eqn. 10 exactly, then we expect when P 1, the solutions will be close to /a.
Expand Eqn. 10 around K = /a, we have:
P
sin[ + (Ka )] + cos[ + (Ka )]
+ (Ka )
1
1
P
= [1 (Ka ) + ][(Ka ) ] + [1 + (Ka )2 + ]

P
P
1
= 1 (Ka ) +
+
(Ka )2 +

2 2
(14)

1 =

so to the leading order, the two solutions K:

K1 /a
K2

+
a

P
P
a( + )
2

2P
+
a
a

(15)

therefore, the energy gap at k = is:

h
2
= (K2 ) (K1 ) =
[K22 K12 ]
2m
"
2 #
2
h

2P
2
2
h2 P
=
+

2m
a
a
a
ma2

(16)

Problem #4
Square lattice with a weak periodic potential. Consider a square lattice in two
dimensions with crystal potential:
U (x, y) = 4U cos(2x/a) cos(2y/a)
5

Fall 2006

c Xun Jia (December 11, 2006)

Physics 140A

Apply the central equation to find approximately the energy gap at the corner point
(/a, /a) of the Brillouin zone. It will suffice to solve a 2 2 determinantal equation
Solution:
The potential U (x, y) is periodic in both x and y direction with period a, and
the fourier transform of the potential with G = (2/a, 2/a) is:
Za/2

1
UG = 2
a

Za/2
2

a/2

a/2

Za/2

4U
= 2
a

dyU (x, y)ei( a x+ a y)

dx

Za/2
dx

a/2

2
2
2
2
dy cos( x) cos( y)ei( a x+ a y)
a
a

(17)

a/2

= U
this is also the fourier component of G (You can check the calculation exactly,
indeed, this is so since the potential U (x, y) is real). Then at k = (/a, /a) = G/2,
from the central equation:

1
1
(k )C
G UC G = 0
2
2

(18)
1
1
U C
G + (k )C G = 0
2
2

where k = h
2 k 2 /2m. To have nontrivial solutions of C 12 G and C 21 G , it must
be:

k U
det
=0
(19)
U k
which gives the energy:
1,2 = k U

(20)

= 1 2 = 2U

(21)

therefore, the energy gap is:

Problem #5
Study for the final.
Solution:

Good luck!
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