MSCI406

HOMEWORK 01
1-1: Tetrahedral angles. The angles between the tetrahedral bonds of diamond are the
same as the angles between the body diagonals of a cube, as in Fig. 12. Use elementary
vector analysis to nd the value of the angle.
The vectors, x + y + z, and x y + z are in the directions of two body diagonals of a cube. If
is the angle between them, their scalar product gives cos = 1/3, whence = cos
1
(1/3) =
90

+ 19

28

= 109

28

.
1-2: Indices of planes. Consider the planes with indices (100) and (001); the lattice is
fcc, and the indices refer to the conventional cubic cell. What are the indices of these
planes when referred to the primitive axes of Fig. 13?
The plane (1 0 0) is normal to the x axis. It intercepts the a

axis at 2a

and the c

axis at 2c

;
therefore the indices referred to the primitive axes are (1 0 1). Similarly, the plane (0 0 1) will have
indices (0 1 1) when referred to primitive axes.
1-3: Hcp structure. Show that the c/a ratio for an ideal hexagonal close-packed structure
is
_
8
3
_
1/2
= 1.633. If c/a is signicantly larger than this value, the crystal structure may
be thought of as composed of planes of closely packed atoms, the planes being loosely
stacked.
The central dot of the four is at distance, a
cos 60

cos 30

= a cot 60

=
a

3
, from each of the other three
dots, as projected onto the basal plane. If the (unprojected) dots are at the center of spheres in
contact, then, a
2
=
_
a

3
_
2
+
_
c
2
_
2
, or,
2
3
a
2
=
1
4
c
2
;
c
a
_
8
3
= 1.633.
2-1: Interplanar separation. Consider a plane hkl in a crystal lattice. (a) Prove that
the reciprocal lattice vector

G = h

b
1
+k

b
2
+l

b
3
is perpendicular to this plane. (b) Prove
that the distance between two adjacent parallel planes of that lattice is d(hkl) = 2/

.
(c) Show for simple cubic lattice that d
2
= a
2
/ (h
2
+ k
2
+ l
2
).
The crystal plane with Miller indices hkl is a plane dened by the points, a
1
/h, a
2
/k, and a
3
/l.
(a) Two vectors that lie in the plane may be taken as a
1
/h a
2
/k and a
1
/h a
3
/l. But each
of these vectors gives zero as its scalar product with

G = h

b
1
+ k

b
2
+ l

b
3
, so that

G must be
perpendicular to the plane hkl. (b) If n is the unit normal to the plane, the interplanar spacing is
n a
1
/h. But n =

G/

, whence d(hkl) =

G a
1
/h

= 2/

. (c) For a simple cubic lattice

2

G = (2/a) (hx + ky + lz). whence,

1
d
2
=
G
2
4
2
=
h
2
+k
2
+l
2
a
2
.
2-2: Hexagonal space lattice. The primitive translation vectors of the hexagonal space
lattice may be taken as: a
1
=
_
3
1/2
a/2
_
x + (a/2) y; a
2
=
_
3
1/2
a/2
_
x + (a/2) y; a
3
= cz. (a)
Show that the volume of the primitive cell is
_
3
1/2
a/2
_
a
2
c. (b) Show that the primitive
translations of the reciprocal lattice are:

b
1
=
_
2/3
1/2
a
_
x + (2/a) y;

b
2
=
_
2/3
1/2
a
_
x +
(2/a) y; a
3
= (2/c) z, so that the lattice is its own reciprocal, but with a rotation of
axes. (c) Describe and sketch the rst Brillouin zone of the hexagonal space lattice.
(a) Cell volume, a
1
a
2
a
3
=

+
1
2

3a
1
2
a 0

1
2

3a
1
2
a 0
0 0 c

=
1
2

3a
2
c.
(b)

b
1
= 2
a
2
a
3
|a
1
a
2
a
3
|
=
4

3a
2
c

x y z

1
2

3a
1
2
a 0
0 0 c

=
2
a
_
1

3
x + y
_
, and similarly for

b
2
,

b
3
.
(c) Six vectors in the reciprocal lattice are shown as solid lines. The broken lines are the perpen-
dicular bisectors at the midpoints. The inscribed hexagon forms the rst Brillouin Zone.
2-3: Volume of Brillouin zone. Show that the volume of the rst Brillouin zone is
(2)
3
/V
c
, where V
c
is the volume of a crystal primitive cell.
By denition of the primitive reciprocal lattice vectors, V
BZ
= (2)
3 (a
2
a
3
)(a
3
a
1
)(a
1
a
2
)
|(a
1
a
2
a
3
)
3
|
=
(2)
3
/

(a
1
a
2
a
3
)
3

= (2)
3
/V
c
. For the vector identity, see G.A. Korn and T.M. Korn, Mathe-
matical handbook for scientists and engineers, McGraw-Hill, 1961, p. 147.
F-1: Take a step-wave function (see g.), f(x) = 0 at < x < 0, and f(x) = F at
0 < x < , calculate the Fourier coecients A
h
, B
h
, and write down the resulting series.
Plot (use Mathematica, or Maple or MatLab) the series truncated up to h = 1, 3, 5, 7,
watch for the Gibbs phenomenon, i.e. a splash near the discontinuity point.
In this case period a = 2, and a
0
=
1

0
Fdx = F, a
h
=
1

0
F cos hxdx = 0, b
h
=
1

0
F sin hx
3
dx =
F
h
(1 cos h), h = 1, 2, 3, . So that, b
h
=
2F
h
, h odd; b
h
= 0, h even:
f(x) =
F
2
+
2F

_
sin x
1
+
sin 3x
3
+
sin 5x
5
+ . . .
_
F-2: For a phase-shifted form, f(x) = A
0
/2 +

h=1

h
cos (hx
h
) show that A
h
=

h
cos
h
and B
h
=
h
sin
h
. Or vice versa,
2
h
= A
2
h
+ B
2
h
, and tan
h
= B
h
/A
h
.
A
h
B
h
=
1

cos hx
sin hx

h
(cos h

x cos
h
+ sin h

x sin
h
) =

h
cos
h

h
sin
h