EP3220: Solid State Physics

Assignment - 2
Due/Discussion Date: 16/02/2024

1. (a) Find out the Miller indices for the planes shown below.

Solution: Miller indices for the above planes are:

˙ (23-1) or (231̄) (iii) (112)
(i) (301) (ii)

2. Draw the planes for the given miller indices for a cubic lattice.
(i) (111) (ii) (1-11) (iii) (110)
Solution:

√
3. The primitive√translation vectors for a hexagonal lattice is given by T ⃗ 1 = a î + 3a ĵ + 0k̂,
2 2
⃗ 2 = − a î + 3a ĵ + 0k̂ and T
T ⃗ 3 = 0î + 0ĵ + ck̂. Find the lattice vectors of the reciprocal
2 2
lattice.

1
 Solution: Reciprocal lattice vectors are defined by the equation;
⃗ ⃗
⃗bi = ϵijk 2π Tj × Tk
⃗ iT
[T ⃗ jT
⃗ k]

where, (i, j, k) ∈ {1, 2, 3}.

Solving for the given system gives us,
√
⃗b1 = √ ( 3 î + 1 ĵ + 0k̂) ,
4π
3a 2 2

√
⃗b2 = √ (− 3 î + 1 ĵ + 0k̂) ,
4π
3a 2 2
√
⃗b3 = √4π (0î + 0ĵ + 3 k̂) .
3a 2
4. Fourier Analysis of the Basis: When the diffraction condition ∆k = G is satisfied,
the scattering amplitude for a crystal of N cells may be written as;
Z
FG = N dV n(r) exp(−iG · r) = N SG . (1)
cell

The quantity SG is called the structure factor and is defined as an integral over a single
cell, with r = 0 at one corner.
Often it is useful to write the electron concentration n(r) as the superposition of electron
concentration functions nj associated with each atom j of the cell. If rj is the vector to
the center of the atom j, then the function nj (r − rj ) defines the contribution of that
atom to the electron concentration at r. The total electron concentration at r due to all
the atoms in the single cell is the sum
s
X
n(r) = nj (r − rj ) (2)
j−1

over the s atoms of the basis. The decomposition of n(r) is not unique, for we cannot al-
ways say how much charge density is associated with each atom. This is not an important
difficulty.
The structure factor defined by (1) may now be written as integrals over the s atoms of
a cell: XZ X Z
−iG·r −iG·rj
SG = dV nj (r − rj ) e = e dV nj (ρ) e−iG·ρ , (3)
j j

where ρ = r − rj . We now define atomic form factor as

Z
fj = dV nj (ρ) e−iG·ρ , (4)

integrated over all space. If nj (ρ) is an atomic property.

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We combine (3) and (4) to obtain the structure factor of the basis in the form
X
SG = fj e−iG·rj . (5)
j

The usual form of this result follows on writing for atom j:

rj = xj a1 + yj a2 + zj a3 . (6)

Then for the reflection labelled by v1 , v2 , v3 , we have

G · rj = (v1 b1 + v2 b2 + v3 b3 ) · (xj a1 + yj b2 + zj a3 )
= 2π(v1 xj + v2 yj + v3 zj ) (7)

so that (5) becomes

X
SG (v1 v2 v3 ) = fj exp[−i2π(v1 xj + v2 yj + v3 zj )] (8)
j

The structure factor S need not be real because the scattered intensity will involve S*S,
where S* is the complex conjugate of S so that S*S is real.
Disclaimer: This discussion is taken from the book Introduction to Solid State Physics
by Charles Kittel.
Question: Calculate the structure factor of Sodium Chloride (NaCl) lattice.
Solution: NaCl is made up by two interpenetrating FCC lattices of Na and Cl.

Fig: NaCl Crystal

In unit cell of NaCl there are 4 N a+ and 4 Cl− ions. Positions of 4 N a+ are
(0, 0, 0), (0, 1/2, 1/2), (1/2, 0, 1/2), (1/2, 1/2, 0)
and positions of 4 Cl− are
(1/2, 0, 0), (0, 1/2, 0), (0, 0, 1/2), (1/2, 1/2, 1/2).
Say the atomic structure of N a+ is fN a and of Cl− is fCl which can be determined from
International Tables for Crystallography.
The reciprocal lattice corresponds to (hkl) can be written as,

G = hb1 + kb2 + lb3

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 Now using the eq. (8) we can write out the structure factor of NaCl for reflections from
a particular (hkl) plane,
1 1 1 1
SG (hkl) =fN a [e−i2π(h×0+k×0+l×0) + e−i2π(h×0+k× 2 +l× 2 ) + e−i2π(h× 2 +k×0+l× 2 ) +
1 1
e−i2π(h× 2 +k× 2 +l×0) ]
1 1 1
+ fCl [e−i2π(h× 2 +k×0+l×0) + e−i2π(h×0+k× 2 +l×0) + e−i2π(h0+k×0+l× 2 )
1 1 1
+ e−i2π(h× 2 +k× 2 +l× 2 ) ]

=fN a [1 + e−iπ(k+l) + e−iπ(h+l) + e−iπ(h+k) ]

+ fCl [e−iπ(h) + e−iπ(k) + e−iπ(l) + e−iπ(h+k+l) ]

=[fN a + fCl eiπ(h+k+l) ] [1 + e−iπ(k+l) + e−iπ(h+l) + e−iπ(h+k) ]

=SG (Basis) × SG (F CC)

As we know,
(
4, if all (h,k,l) are even or all (h,k,l) are odd
SG (F CC) =
0, otherwise

and,

(
[fN a + fCl ] if all (h,k,l) are even
SG (Basis) =
[fN a − fCl ] if all (h,k,l) are odd

5. Width of diffraction maximum: We suppose that in a linear crystal there are identical
point scattering centers at every lattice point ρm = ma, where m is an integer. By analogy
with XZ
F = dV nG ei(G−∆k)·r ,
G
P
the total scattered radiation amplitude will be proportional to F = exp[−ima · ∆k].
The sum over M lattice points is

1 − exp[−iM (a · ∆k)]
F = ,
1 − exp[−i(a · ∆k)]

by the use of series

M −1
X 1 − xM
xm = .
m=0
1−x

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 (a) The scattered intensity is proportional to |F |2 . Show that

sin2 12 M (a · ∆k)
|F |2 ≡ F ∗ F =
sin2 12 (a · ∆k)

(b) We know that a diffraction maximum appears when a · ∆k = 2πh, where h is an

integer. We change ∆k slightly and define ϵ in a · ∆k = 2πh + ϵ such that ϵ gives the
position of the first zero in sin 21 M (a · k). Show that ϵ = 2π/M , so that the width of the
diffraction maximum is proportional to 1/M and can be extremely narrow for macroscopic
values of M. The same result holds true for a three-dimensional crystal.
Solution:
4) a) Scattered intensity can be written as,

1 − exp[+iM (a · ∆k)] 1 − exp[−iM (a · ∆k)]

|F |2 ≡ F ∗ F =
1 − exp[+i(a · ∆k)] 1 − exp[−i(a · ∆k)]

exp[ −iM (a·∆k)

2
] − exp[ +iM (a·∆k)
2
] exp[ +iM (a·∆k)
2
] − exp[− +iM (a·∆k)
2
]
=( )·( )
exp[ −i(a·∆k)
2
] − exp[ +i(a·∆k)
2
] exp[ i(a·∆k)
2
] − exp[ −i(a·∆k)
2
]

−4i2 sin2 21 M (a · ∆k) sin2 12 M (a · ∆k)

= =
−4i2 sin2 12 (a · ∆k) sin2 21 (a · ∆k)

4) b)
Putting a · ∆k = 2πh + ϵ gives,
1 1
sin M (a · ∆k) = sin M (2πh + ϵ)
2 2

1 1
= sin (M πh) cos ( M ϵ) + cos (M πh) sin ( M ϵ)
2 2

As Mh is an integer sin (M πh) = 0 and second term will give first zero for ϵ = 2π/M .
And the width of the diffraction maximum is 1/M.

6. Analyse the following XRD patterns obtained for KCl and KBr.

n
SG (SC) = T rue, for all (hkl) plane

(
2f, h+k+l = even
SG (BCC) =
0, h+k+l = odd

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 (
4f, if all (h,k,l) are even or all (h,k,l) are odd
SG (F CC) =
0, for mixed (hkl)

Solution: In KCl number of electrons in both K + and Cl− are equal and atomic form
factor of fK + and fCl− aslo equal. Because of that intensity due to odd (hkl) plane in
KCl will vanish while in KBr both the all odd and all even (hkl) will give diffraction
maximum like fcc lattice.
In KCl basis
(
[fK + + fCl− ] = 2f, if all (h,k,l) are even
SG (Basis) =
[fK + − fCl− ] = 0, if all (h,k,l) are odd
.
Remember: Trick is to also look for what (hkl) are absent in X-ray diffraction.

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