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Assignment - 2 - Crystallography II

The document discusses solid state physics concepts like Miller indices, reciprocal lattice vectors, structure factors, and width of diffraction peaks. It provides examples of NaCl and KCl/KBr crystal structures and asks students to calculate structure factors and analyze XRD patterns. The key concepts covered are plane indices, reciprocal lattices, scattering amplitudes, atomic form factors, and relationship between crystal size and diffraction peak width.

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29 views3 pages

Assignment - 2 - Crystallography II

The document discusses solid state physics concepts like Miller indices, reciprocal lattice vectors, structure factors, and width of diffraction peaks. It provides examples of NaCl and KCl/KBr crystal structures and asks students to calculate structure factors and analyze XRD patterns. The key concepts covered are plane indices, reciprocal lattices, scattering amplitudes, atomic form factors, and relationship between crystal size and diffraction peak width.

Uploaded by

ep21b004
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as PDF, TXT or read online on Scribd
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EP3220: Solid State Physics

Assignment - 2
Due/Discussion Date: 15/02/2024

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

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

3. 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

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.


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.

4. 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)]

Page 2
by the use of series
M −1
X 1 − xM
xm = .
m=0
1−x

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

2 sin2 12 M (a · ∆k)
|F | ≡ 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 12 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.

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

Page 3

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