Introduction

1
to Solid State
- 1
2 4 6

Physics
8

Lecture 4
- 2

Prof. Igor Shvets

ivchvets@tcd.ie
 Fourier Analysis of a crystal structure
RECALL; A Fourier series is an expansion of a periodic function in
terms of an infinite sum of sines and cosines.
By introducing more and more sine and cosine functions of
different frequencies the Fourier series approaches the original
function.

Consider the 1D function f(x) with a period a i.e. f(x) = f(x+a)

This function can be expanded in a Fourier series as;

2px 
2px
f(x)  f 0   Cp cos( )  Sp sin( )
p 1 a p 1 a

OR f ( x)   fpe(i 2px / a )
p

Where p are positive integers, Cp Sp are the Fourier coefficients

of the expansion and fp are the complex coefficients
 Fourier Analysis of a crystal structure
When dealing with a crystal structure, due to its underlying
Bravais lattice, we know that it is invariant under any
translation of the form;
T = u1a1+ u2a2+ u3a3
where u1 u2 u3 are integers and a1 a2 a3 are the primitive
vectors

And so local physical properties of the crystal can be

described using periodic functions.
For example the electron number density n(r) is a
periodic function of r, with periods a1 ; a2 ; a3 in the
directions of the three crystal axes, respectively and
n (r + T) = n (r)
 Fourier Analysis of a crystal structure

Consider first a 1D crystal lattice described by a function n(x) with

period a in the x-direction and expand its Fourier series to get;


2px 
2px
n(x)  n0   Cp cos( )  Sp sin( )
p 1 a p 1 a

To show that this still retains the periodicity of the original

function sub in (x + a) to get;

2px 
2px
n(x  a)  n 0   Cp cos(  2p)   Sp sin(  2p)
p 1 a p 1 a

2px 
2px
 n0   Cp cos( )   Sp sin( )
p 1 a p 1 a
 n( x )
 Fourier Analysis of a crystal structure

n( x)   npe ( i 2px / a )

p
2p
We say that forms a set of points in the 1D reciprocal lattice of
a
the crystal.
For a 1D crystal the reciprocal lattice is a line of points separated
by 2 a. The reciprocal lattice points tell us the allowed terms in
the Fourier series. A term is allowed if it is consistent with the
periodicity of the crystal.
n(x)

A periodic function
n(x) of period a, and
the terms 2 p a X-axis ; units [m]

that may appear in

the Fourier transform a a a

of n(x) k-axis ; units [m-1]

- 4π - 2π 2π 4π
0
a a a a
 Real Space and Reciprocal Space

We now introduce the concepts of real and reciprocal space.

Reciprocal Space: Is also called k-space and is the space in
which the Fourier transform of a spatial function is
represented.
A Fourier transform will take us from real space to reciprocal
space and vice versa.
It is beneficial to consider the reciprocal lattice in making
certain observations about a crystal.
Sine function in Real and Reciprocal space

n( x)  A  Sin k 1 x

Real Space a  2
k1
X-axis

Reciprocal Space

k-axis

0 k1
 General function in Real and Reciprocal space
Consider a more general periodic function n( x  a)  n( x)
a
2

Real Space 1

x-axis
2 4 6 8

- 1

- 2

Reciprocal Space k  2
a
k-axis

-3k -2k -k 0 k 2k 3k 4k 5k
 Two variable function

Consider a function with two

variables n( x, y ) that is; a

y-axis
2

a) constant along the y-axis; - 1

2 4 6 8

For any 
- 2

n ( x, y )  n ( x, y   ) - 1

- 2
2 4 6 8

b) but periodic along x-axis;

2

2 4 6 8

n( x  a, y)  n( x, y)
- 1

- 2

x-axis
 Two variable function

Consider this same function in reciprocal space

a
y-axis

ky-axis
2

2 4 6 8

- 1

- 2

2 4 6 8

- 1

- 2

 a  32 a  42 a  52 a 

2 4 6 8

- 1

2 2 2
- 2
a
x-axis
kx-axis
 Sine function in Real and Reciprocal space
As the real function is stretched it can be seen that the point in
reciprocal space contracts and vice versa.

n( x)  ASin 3
52
4xx
Real Space Reciprocal Space
1.0 1.0

0.5 0.5

k-axis
2 4 6 8 10 1 2 0.5
2
1 2 4 4
3
2
1.0 6 4 6 8 5
3
1.5 10
8
6
4
2.0

- 0.5 - 0.5

- 1.0 - 1.0

This is due to the inverse relationship between the period, a,

and the wave vector, k.
 Reciprocal Lattice
We now convert our analysis to a 3D periodic function n(x,y,z) with
periods a1 ; a2 ; a3. n( x  a1, y  a 2, z  a3)  n( x, y, z )
Our reciprocal lattice points are now three dimensional vectors in a
3D reciprocal space, rather than dots on a line.
The vectors in the reciprocal lattice are all the wave vectors which
yield plane waves with the same periodicity of the Bravais lattice.
The reciprocal lattice is the set of all these vectors.
Consider, both, a set of points R constituting a Bravais lattice
and a plane wave defined by the wave vector k:

( ik r )
   
e  cos(k  r)  i sin(k  r)
If the plane wave has the same periodicity of the Bravais lattice
    
then is satisfies; ik ( r  R ) ik r
e e
     
ik r ik R ik r
e e e
 
ik  R
e 1 For all R in the Bravais lattice
 Reciprocal Lattice
So a Reciprocal
 
lattice is the set of all vectors k that satisfy the
condition eik R  1 for all R in a given Bravais lattice.
i.e. They yield plane waves with the periodicity of the given lattice.
Every crystal structure has two lattices associated with it, the
crystal lattice (or direct lattice) and the reciprocal lattice.
A diffraction pattern of a crystal is a map of the reciprocal lattice of
the crystal.
A microscope image, if it could be resolved on a fine enough scale,
is a map of the crystal structure in real space.

Real Reciprocal
space space
image image
 Reciprocal Lattice
The two lattices are related by;

a 2  a3 a3  a1 a1  a 2
b1  2 ; b 2  2 ; b3  2
a1  a 2  a3  a1  a 2  a3 a1  a 2  a3

Where a1 ; a2 ; a3 are the primitive vectors of the bravais lattice

and b1 ; b2 ; b3 are the primitive vectors of the reciprocal lattice.
As such the reciprocal lattice is itself a bravais lattice. There are
several ways to prove this, two of which are outlined next…
 Reciprocal Lattice
The reciprocal lattice is also a Bravais lattice (Proof 1)
The most elegant way of proving this is to use the third
definition of Bravais lattice:
“A Bravais lattice is a discrete set of vectors not all in the same
plane closed under vector addition or subtraction”
   
ik 2R
It is now sufficient to say that if e
   
ik 1R
 1 and e  1 then
the sum, k1  k 2 and difference, k1  k 2 satisfy the same.

ei(k1+k2)•R = eik1•R• eik2•R = 1•1 = 1 So,

     
i ( k 1 k 2 )R i ( k 1k 2 )R
e 1 ; e 1
And so the reciprocal lattice is itself a Bravais lattice.
 Reciprocal Lattice
The reciprocal lattice is also a Bravais lattice (Proof 2)
Any vector, k, in the reciprocal lattice can be written as a linear
combination of the primitive vectors;
   
k  k1b1  k 2b2  k 3b3
a 2  a3 a3  a1 a1  a2
where; b1  2 ; b 2  2 ; b3  2 ; ki  Z
a1  a2  a3 a1  a2  a3 a1  a2  a3
 
From this we can see that; bi  aj  2 ij ; where;  ij  0 if i  j
 ij  1 if i  j
   
let R be a vector in the direct lattice so; R  n1a1  n2a2  n3a3 ni  Z
 
and; k  R  2 (k1n1  k 2n2  k 3n3)
 
ik R
From the definition of a reciprocal lattice vector k must satisfy e
  1
In order for this to be true k  R must equal 2π times an integer.
This is fulfilled as ni  Z and ki  Z and so the reciprocal lattice is
also a Bravais lattice.
 Reciprocal Lattice
If k is a reciprocal lattice vector, then 2k, 3k… etc are also
reciprocal lattice vectors.
 
ik R
Note, one can satisfy the relation e  1 for vectors R that are
not necessarily Bravais lattice vectors. However, if they are indeed
Bravais vectors, then the set of vectors k is a set of new Bravais
vectors.
The Reciprocal of the Reciprocal is the original lattice
Suppose vectors k construct a reciprocal lattice. We now know
that the reciprocal lattice is itself a Bravais
  lattice. And so it is
clear that any vector, G, of the form eiGk  1 is a reciprocal lattice
vector of the reciprocal lattice.

Due to the definition of k this relationship holds when G is a

direct lattice vector R, eiRk  1 , and so R is a reciprocal lattice
vector of the reciprocal lattice.
 Reciprocal Lattice

Primitive vectors of a simple

hexagonal Bravais lattice c
a
60o
a

Reciprocal vectors of a simple

hexagonal Bravais lattice. The
c* reciprocal lattice is a simple
a*
60o
hexagonal turned by 30 degrees
with respect to the c-axis.
a*
 Reciprocal Lattice primitive cell

If the volume of the primitive cell in the direct lattice is given

by V, then the volume of the primitive cell of the reciprocal
lattice is 2 
3

V
The Wigner-Seitz primitive cell of the reciprocal lattice is
known as the first Brillouin Zone.

The first Brillouin Zone

The first Brillouin Zone for the FCC lattice
for the BCC lattice
 Exercise

Given that the primitive vectors of the FCC lattice are;

a $ $ a $ $
a 1=
2
(
y z ) a 2=
2
(x z ) a 3=
a $ $
2
(xy )
And the primitive vectors of the BCC lattice are;

a $ $ $ a $ $ $ a $ $ $
a 1=
2
(-x + y  z ) a 2=
2
(
x–y+z ) a 3=
2
( )
x+y–z

Show that the Reciprocal of the FCC lattice is a BCC lattice and
vice versa.
[Hint: Use the relationship between b1, b2, b3 and a1, a2, a3.]
 Problems/Questions?
 What is a reciprocal lattice?
 What is the first brillouin zone?
How is the volume of the direct lattice related to the volume of the
reciprocal lattice?
I would urge you to know the answers to these questions before
next time.
Good resources
 Solid State Physics ~ Ashcroft, Ch. 5
 The Physics and Chemistry of Solids ~ Elliott, Ch. 2
 Introduction to Solid State Physics ~ Kittel, Ch. 2
 Solid State Physics ~ Hook & Hall, Ch. 11