Solutions for Homework 1

September 18, 2006

1 Tetrahedral angles
Referring to Fig10, the angles between the tetrahedral bonds of diamond are
equal to those between →
−
a1 and −→
a2 ,−
→
a2 and →−
a3 , or −
→
a3 and −
→
a1 .
So
1 2
a1 × a2 a (−1 − 1 + 1) 1
cosθ = = 14 2 2 =−
ka1 kka2 k 2
4 a (1 + 1 + 1 )
2 3
1
θ = cos− 1(− ) ≈ 109.470
3
.

2 Indices of Planes
Referring to Fig 11, the plane with index (100) is the plane which parallel to
y-z plane abd cuts x-axis at x=a. and this plane intercepts − →
a1 , −
→
a2 , →
−
a3 axes at
−
→ −
→ →
− →
− 1 1
2a1 ,∞a2 (does not intercept a2 axis) and 2a3 respectively. 2 :0: 2 =1:0:1. The
index referred to the primitive axes −→
a 1 ,→
−
a2 ,−
→
a3 is then (1,0,1).
Similarly, the plan with index (0,0,1) referred to cubic cell. The plane is
parallel to x-y plane and cuts z-axis at z=a. And this plane intercepts − →
a1 ,−
→
a 2 ,→
−
a3
→
− −
→ −
→
axes at ∞a1 ,2a2 ,2a3 .Hence the index referred to the primitive axes is (0,1,1).

3 Hcp Structure
Suppose the radius of an atom is r. Since it’s an ideal hexagonal close-packed
structure, see Fig 21, c=2r ( the two atoms touch) and a1 ora2 = 2r( the two
atoms touch). Also, from
q the geometry the distance between the center layer
atom and top atom is ( √a3 )2 + ( 2c )2 =2r (the two atoms touch)=a, so we obtain

a2 c2
+ = a2
3 4
⇒ r
c 2 8 c 8∼
( ) = or = = 1.633
a 3 a 3

1
 q
If ac À 8
3 , the atoms on the top do not touch the atoms on the center
layer. And this means, the crystal structure is composed of planes of closely
packed atoms ( atoms on the each layer still touch each other), the plane being
loosely stacked.

4 Problem 4
• For ideal close packed hcp,
r
a 8
r = ,c = a
2 3
√ q √
3 2 8
The volume of conventional unit cell=[( 4 a ) × 6] × 3a = 3 2a3 .
Since there are 6 atoms in a unit cell, the volume occupied by those 6
atoms= 6 × 43 π( a2 )3 = πa3 .
√
πa3 2π ∼
Therefore packing fraction= √
3 2a3
= 6 = 0.74

• For close packed fcc, √

√ 2
4r = 2a ⇒ r =a
4
and there are 4√ atoms per conventional cell, therefore packing fraction=
√
4× 43 πr 3 16
π( 2 )3 a3
a3 = 3 a43 = 62 π ∼
= 0.74
√
• For ’close packed’ bcc, 4r = 3a (body diagonal), and there are only two
√
2× 4 πr 3
atoms per unit cell. Therefore packing fraction= 33 = 3 π ∼ a= 0.68 8

5 Problem 5
Suppose the plane intercepts x,y,z axes at x1 − →
a1 , x2 −
→
a2 , x 3 →
−
a3 respectively.Then
1 1 1
x1 : x2 : x3 = h : k : l .
→
− −
→ −
→ −
→
(a) Prove that the reciprocal lattice vector G = h b1 + k b2 + l b3 is perpen-
dicular to this plane.
The normal vector to the plane is

(−x1 →
−
a1 + x2 −
→
a2 ) × (−x1 →
−
a1 + x3 −
→
a3 )

= x1 x3 −
→
a3 × → −
a1 + x1 x2 −
→
a1 × −→
a2 + x2 x3 →
−
a2 × −
→
a3
1− 1 1
= x1 x2 x3 ( → a2 × −
→
a3 + → −
a3 × −→
a1 + − →
a1 × →
−
a2 )
x1 x2 x3
−
→ −
→ −
→
∼ h b1 + k b2 + l b3
−
→ −
→ −
→ −
→
Therefore G = h b1 + k b2 + l b3 is perpendicular to this plane.

2
 (b) Prove that the distance between two adjacent parallel planes of the lattice
2π
is d(hkl) = kGk .
−
→ −
→−→
For any R = x1 − →
a1 + x 2 −
→ a3 , the expression ei G R = const. Since the
a2 + x3 →
−
−
→− →
lattice contain 0−→
a1 +0−
→
a2 +0→−a3 , we obtain that ei G R = const = 1. Therefore
−
→− → −
→ − →
G R = 2πn ⇒ G ∆ R = 2π∆n.
The distance between two adjacent parallel plane (∆n = 1) is
→
−
G −
→ 2π
d= →
− ∆R = →
−
kGk kGk

(c) For a simple cubic lattice,

−
→ −
→ −
→ −
→
G = h b1 + k b2 + l b3
−
→ p 2π
k G k = h2 + k 2 + l 2 × ( )
a
Thus
2π a
d= =√
kGk h + k 2 + l2
2
.

6 Problem 6
There is a very useful relation about the density of atoms in a lattice plane.
The density of atoms
number of atoms d
( )=
unit area c
, where d is the distance between adjacent lattice planes and v is the volume of
a primitive cell.
Proof:
Suppose there are N atoms in the lattice, N1 atoms in a lattice plane. Then
the number N2 of such lattice planes is N2 = NN1 . The total volume V = N v =
N2 (dA), where A is the area of the lattice plane. Therefore

N1 N/N2 d
density = = =
A N v/N2 d v

Since the volume of a primitive cell v is constant for a lattice, we see that
the density of atoms per area is proportional to the distance between adjacent
2π −
→ −
→ −
→ →
−
→ , where G = h b1 + k b2 + l b3 .
lattice planes. Also d = −
kGk
For fcc,

→ 2π →
− → 2π −
− → 2π →
−
b1 = (−−
x +−
→
y +−
→
z ), b3 = (→
x +−
→
y −−
→
z ), b1 = (−
x +−
→
y +−
→
z)
a a a

3
In order to get largest densities, we need to find the smallest reciprocal lattice
−
→
vector G associated with the lattice plane.

→
− 2π
G= [(−h + k + l)−
→
x + (h − k + l)−
→
y + (h + k − l)−
→
z]
a
−
→ 2π
k G k2 = ( )2 [(−h + k + l)2 + (h − k + l)2 + (h + k − l)2 ]
a
−
→
Hencek G k2 may have values( 2π 2 2π 2 2 2 2π 2 2 2 2
a ) × 1,( a ) × (1 + 1 ),( a ) × (1 + 1 + 1 ),...
−
→
• Whenk G k2 = ( 2π 2
a ) × 1, we can obtain that −h + k + l = ±1,h − k + l =
0,h + k − l=0, they give the solution

h = 0, k = l, 2l = ±1
−
→
Since h,k,l are integers,k G k2 cannot be ( 2π 2
a ) × 1 in fcc.
→
−
• when k G k2 = ( 2π 2 2 2
a ) × (1 + 1 ), we obtain −h + k + l = ±1,h − k + l =
±1,h + k − l = 0, they give the solution

2h = ±1

. Same reason as above, this can not happen in fcc.

−
→
• When k G k2 = ( 2π 2 2 2 2
a ) ×(1 +1 +1 ), we obtain −h+k +l = ±1,h−k +l =
±1,h + k − l = ±1, they give many solutions, √ eg. (h,k,l)=(±1,0,0), which
−
→ −
→ −
→ →
− −
→
means G = 2π a [± x ± y ± z ] and k G k = 2π
a 12 + 12 + 12 .
−
→ √ −
→
So the smallest k G k = 2π 12 + 12 + 12 , and G = 2π −
→ − → → −
a a [± x ± y ± z ] which
(referred to cubic cell) represents family of lattice planes(1,1,1).
So (1,1,1) has largest density of atoms per unit area.