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PHYSICS 5520 (SPRING 2011); HOMEWORK #1 SOLUTIONS

Problem 1; structure of diamond (10 points)

The primitive basis of the diamond structure has identical atoms at x 1 = y1 = z1 = 0 and x2 = y2 = z2 = 1/4
(Kittel, page 16). The structure factor becomes
h
i
X

fj exp[2i(v1 xj + v2 yj + v3 zj )] = f 1 ei 2 (v1 +v2 +v3 ) .

S=
(1)
j

The value of S is zero when v1 + v2 + v3 = 2(2n + 1), and is 2f when v1 + v2 + v3 = 4n, with n integer. The last
relation yields allowed reflections of the diamond structure.
Problem 2; fcc tight-binding expression (15 points total)

a) The tight-binding of an s-band in a fcc structure is (Ashcroft and Mermin Eq. 10.22)













1
1
1
1
1
1
kx a cos
ky a + cos
ky a cos
kz a + cos
kz a cos
kx a .
(k) = Es 4 cos
2
2
2
2
2
2
i) Along X; inserting ky = kz = 0, kx =

2
a ,

(2)

0 1 into Eq. (2) yields

= Es 4 [1 + 2 cos ] .
ii) Along L; inserting (kx = ky = kz =

2
a ,

0 1/2 into Eq. (2) yields

= Es 12 cos2 .
iii) Along K, plugging kz = 0, kx = ky =

2
a ,

2
a ,

ky =

iv) Along W ; plugging kz = 0, kx =

0 3/4 into Eq. (2) yields



= Es 4 cos2 + 2 cos .

a ,

0 1 into Eq. (2) yields

= Es 4 [cos cos (/2) + cos + cos (/2)] .

b) The gradient of the energy reads
(k)






1
1
1
kx a
cos
ky a + cos
kz a
x

= 2a sin
2
2
2






1
1
1
+2a sin
ky a
cos
kx a + cos
kz a
y
2
2
2






1
1
1
+2a sin
kz a
cos
kx a + cos
ky a
z.
2
2
2


(3)

The square face which contains the point X is specified by relation kx = 2

a . The derivative along the normal to this
faces, which is along X and thus parallel to x
, is thus





1
1
2a sin () cos
ky a + cos
kz a
=0
2
2
c) The derivative along the normal to the hexagonal face containing the point L is along L and thus along (1, 1, 1).
It is thus given by





 
1
1
2a
1
sin
(kx + ky )a + sin
(kx + kz )a + sin
(ky + kz )a .
2
2
2
3
It is easy to see that its value is zero along the line W L, which is given by a (1, 1, 1) + (/a, 0, /a) with 0 1.
The fact that the above derivative vanishes along all six diagonals of the hexagons follows from the symmetry.

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Problem 3; one dimensional crystal (10 points total)

Let the electron dispersion, E(k), is given by



~2
1
7
E(k) =
cos ka + cos 2ka .
me a 2 8
8

(4)

(i) In tight binding approximation one has

E(k) = E0 + nn

cos kR + nnn

R,nnn

R,nn

cos kR +

Then from Eq. (4) it follows that two nearest neighbor shells are involved.
(ii)
(iii) By definition, m (k) = ~2 (d2 E/dk 2 )1 . At the bottom of the band, k = 0, one finds m = 2me .
At the top of the band, k = /a, one gets m = 2me /3.
(iv)
dv(k)
F
=
;
dt
m (k)
1 d
~ dt

dE(k)
dk

1
= 2
~

d2 E
dk 2

1
d(~k)
= 2
dt
~

d2 E
dk 2

F =

F
m (k)

m (k) =

Problem 4; gap as a function of temperature (5 points)

The temperature dependence of the gap is given by

Eg = Eg (0)

T 2
.
+T

with the given numbers one finds

Eg = 1.17

4.73 104 T 2
(eV).
636 + T

At T = 300K one finds

Eg = 1.125 eV.

~2
d2 E/dk 2