Review Exercise 1

Phys 175A
Dr. Ray Kwok
SJSU

Question:

Consider a crystal structure defined by these primitive
vectors:
^
a1 = a x
^
a2 = a [ cos(/3) x^ + sin( /3) y
]
a3 = c z^
^ ^
where c2 = (8/3) a2. Here, x,
y and z^ are the unit
vectors along the x, y and z axis respectively.

There are N atoms in the volume of V (m3), and 3 free
electrons per atom.

Answer the following questions in terms of N, V and a
only.

Part 1

Describe the lattice properties.











Define the crystal structure and draw the lattice points.

What is the cell volume ?
How many lattice points per cell?
What is the nearest-neighbor distance?
How many nearest neighbors?
What is the next-nearest-neighbor distance?
How many next-nearest neighbors?
What is the packing fraction?
Sketch the Wigner-Seitz primitive cell.

Answer: Part 1

W-S cell

a
a

Structure is a simple hexagonal lattice

Primitive cell is a parallelepiped.
Area of a //gram = (3/2)a2 = 0.866 a2
Volume = 0.866 a2 c = 1.41 a3
1 lattice point per primitive cell
1 atom per lattice point
nn distance = a
# of nn = 6 = coordinate number
nnn distance = (8/3) a = 1.633 a (along z)
# of nnn = 2 (above & below)
Packing fraction = (4/3)(a/2)3/1.41a3 = 0.37
Wigner cell = simple hexagonal

Part 2

Describe the reciprocal lattice.
 What are the reciprocal lattice vectors?
 Sketch the reciprocal lattice.
 Sketch the first Brillouin Zone.

Answer: Part 2
Direct Lattice

a1 = a x
1
3
a2 = a ( x +
y )
2
2

a3 =

8
a z
3

V =| a1 a2 a3 |= 2 a 3

Reciprocal Lattice

2 r r
b1 =
a2 a3 =
V
2 r r
b2 =
a3 a1 =
V

2
y
( x
)
a
3
2 2 y

a
3

2 r r 2 6 z
b3 =
a1 a2 =

V
a
4
b1 = b2 = 4/3a = 7.26/a
b3 = (3/2) /a = 3.85/a

Answer: Part 2 (cont.)

b2

b1
BZ

Reciprocal Lattice is a rotated simple hexagonal.

The first Brillouin Zone is just another hexagonal inside.

Part 3

Describe the phonon dispersion relation.
 Sketch (K) along the b1 axis on one side and
x axis on the other side of your plot. Clearly
label your zone boundaries (K = ?a ).
 Allow for both longitudinal and transverse
lattice vibrations, how many branches are
there along the b1 axis? Along the x axis?
 Where would the first 2 x-ray diffraction rings
be (angles between k & k)? (with = a/2)

1-D coupling?

a
u

Consider a simple square lattice,

with nearest coupling only.
A small displacement u of the center atom
along the x-axis.
The restoring force is:

F = 2Cu 2C a 2 + u 2 a sin

F = 2Cu 1 + 1
2
2

a + u
1 u 2
F 2Cu 2 1
for u<<a
2 a
C
F 2Cu 2 u 3
anharmonic
a
To the first order approximation,
F 2Cu
1D Hookes Law is still good.

Answer: dispersion

b2
weaker?
farther away in
direct space

b1

LA
LA

BZ

TA (2x)
TA (2x)

K
3.63/a

b1

3.63/(asin60)
= 4.19/a

1 LA, 2 TA, no optical branch

Diffraction Rings
k=G

min G gives min

k sin = G/2
k = 2/ = 2/(a/2) = 4/a
(4/a)sin = G/2

smallest G = b3 = 3.85/a
sin = (a/4)(3.85/a)/2 = 0.153
o
min = 8.8
2 = 17.6o
33.6o

17.6

next smallest = b1 = b2 = 7.26/a

sin = (a/4)(7.26/a)/2 = 0.289
= 16.8o
2 = 33.6o