Handout 5

The Reciprocal Lattice

In this lecture you will learn:

Fourier transforms of lattices
The reciprocal lattice
Brillouin Zones
X-ray diffraction
Fourier transforms of lattice periodic functions

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Fourier Transform (FT) of a 1D Lattice

Consider a 1D Bravais lattice:

a1 a x
Now consider a function consisting of a lattice of delta functions in which a delta
function is placed at each lattice point:

f x

f x x n a

a1 a x

The FT of this function is (as you found in your homework):

f k x dx x n a e i k x

ei kx
n

na

2
a

k x m

The FT of a train of delta functions is also a train of delta functions in k-space

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Reciprocal Lattice as FT of a 1D Lattice

f x

f k x

FT is:

a1 a x

x
2
a

2
b1
x
a

kx

The reciprocal lattice is defined by the position of the delta-functions in the FT of

the actual lattice (also called the direct lattice)
Direct lattice (or the actual lattice):

a1 a x

2
b1
x
a

kx

Reciprocal lattice:

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Reciprocal Lattice of a 1D Lattice

For the 1D Bravais lattice,

a1 a x

The position vector Rn of any lattice point is given by: Rn n a1

f x

f x x Rn

The FT of this function is:

a1 a x

f k x dx x Rn e i k x

e i k .Rn
n

The reciprocal lattice in k-space is defined by the set of all points for which the kvector satisfies,

e i k . Rn 1

for ALL Rn of the direct lattice

For the points in k-space belonging to the reciprocal lattice the summation e i k .Rn
n
becomes very large!
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Reciprocal Lattice of a 1D Lattice

For the 1D Bravais lattice,

a1 a x

The position vector Rn of any lattice point is given by: Rn n a1

The reciprocal lattice in k-space is defined by the set of all points for which the kvector satisfies,

e i k . Rn 1

for ALL Rn of the direct lattice

i k . Rn
For k to satisfy e
1, it must be that for all Rn:

k . Rn 2 integer
k x na 2 integer
2
kx m
a

where m is any integer

Therefore, the reciprocal lattice is:

kx

2
b1
x
a
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Reciprocal Lattice of a 2D Lattice

Consider the 2D rectangular Bravais lattice:
If we place a 2D delta function at each lattice
point we get the function:

f x, y

a2 c y

x n a y m c

n m

a1 a x

The above notation is too cumbersome, so we write it in a simpler way as:

f r 2 r R j
j

The summation over j is over all the lattice points

A 2D delta function has the property: d 2 r 2 r ro g r g ro

and it is just a product of two 1D delta functions corresponding to the x and y
components of the vectors in its arguments: 2 r r x r . x y r .y
o
o
o

Now we Fourier transform the function f r :

f k d 2 r f r e i k . r d 2 r 2 r R j e i k . r

e
j

i k . R j

2 2

2
2

kx n
ky m

ac n m
a
c

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Reciprocal Lattice of a 2D Lattice

2 2 k n 2 k m 2
i k . R j

f k e

x
y

ac n m
a
c
j
ky
y

2
b2
y
Reciprocal lattice
c

a2 c y

kx

2
x
a1 a x
b1
x
a

Direct lattice
Note also that the reciprocal lattice in k-space is defined by the set of all points for
which the k-vector satisfies,

for all R j of the direct lattice

i k . Rj

Reciprocal lattice
lattice or as set of all points in k-space
as
the FT of the direct

for which exp i k . R j 1 for all R j , are equivalent statements

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Reciprocal Lattice of a 2D Lattice

ky

a2 c y

2
b2
y
c

a1 a x

Reciprocal lattice

kx

2
b1
x
a

Direct lattice
The reciprocal lattice of a Bravais lattice
a Bravais lattice and has its own

is always
primitive lattice vectors, for example, b1 and b2 in the above figure

The position vector G of any point in the reciprocal lattice can be expressed in
terms of the primitive lattice vectors:

G n b1 m b2

For m and n integers

So we can write the FT in a better way as:

2 2

2
2 2 2

2
f k

kx n
k Gj
ky m

2 j
ac n m
a
c

where 2 = ac is the area of the direct lattice primitive cell

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Reciprocal Lattice of a 3D Lattice

d

Consider a orthorhombic direct lattice:

R n a1 m a2 p a3

Then the corresponding delta-function lattice is:

f r 3 r R j

a2

where n, m, and p are integers

a3

A 3D delta function has the property:

d r r ro g r g ro

a1

The reciprocal lattice ink-space

is defined by the set of all points for which the k
vector satisfies:
exp i k

. R j 1 for all R j of the direct lattice. The above relation

will hold if k equals G :

G n b1 m b2 p b3

2
b1
x
a

and

2
b2
y
c

2
b3
z
d

Finally, the FT of the direct lattice is:

f k d 3 r f r e i k . r d 3 r 3 r R j e i k . r

i k . R j

b2

b1
b3

2 3 3 k G 2 3 3 k G

j
j
acd

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Direct Lattice Vectors and Reciprocal Lattice Vectors

ky

a2 c y

2
b2
y
c

a1 a x

Reciprocal lattice

kx

2
b1
x
a

Direct lattice

R n a1 m a2

G n b1 m b2

Remember that the reciprocal lattice in k-space is defined by the set of all points for
which the k-vector satisfies,

for all R of the direct lattice

i k .R

So for all direct lattice vectors R and all reciprocal lattice vectors G we must have:

ei G . R 1

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Reciprocal Lattice of General Lattices in 1D, 2D, 3D

More often that not, the direct lattice primitive vectors, a1 , a2 , and a3 , are not
orthogonal
Question: How does one find the reciprocal lattice vectors in the general case?
ID lattice:

If the direct lattice primitive vector is: a1 a x

and length of primitive cell is: = a

2
Then the reciprocal lattice primitive vector is: b1
x

f r r R j

a
2

f k
k Gj
1 j

Note:

a1 . b1 2

i G p . Rm

2D lattice:

If the direct lattice is in the x-y plane and the primitive vectors are: a1 and a2

and area of primitive cell is: 2 a1 a2

a z
z a1
Then the reciprocal lattice primitive vectors are: b1 2 2
b2 2

f r 2 r R j

2 2
2
f k
k Gj
2 j

Note: a j . bk 2 jk

and

i G p . Rm

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Reciprocal Lattice of General Lattices in 1D, 2D, 3D

3D lattice:

If the direct lattice primitive vectors are: a1 , a2 , and a3

and volume of primitive cell is: 3 a1 . a2 a3
Note:

Then the reciprocal lattice primitive vectors are:

a a
b1 2 2 3
3

a a
b2 2 3 1
3

f r 3 r R j

a j . bk 2 jk

a a
b3 2 1 2
3

2 3
3
f k
k Gj
3 j

Example 2D lattice:

a2

a1

i G p . Rm

2
x y
b1
b

4
b2
y
b

a1 b x

b
b
a2 x y
2
2

b2
2 a1 a2
2

b2

b1

4 b
4 b

b
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The Brillouin Zone

The Wigner-Seitz primitive cell of the reciprocal lattice centered at the origin is
called the Brillouin zone (or the first Brillouin zone or FBZ)
Wigner-Seitz primitive cell

1D direct lattice:

a1 a x
Reciprocal lattice:

First Brillouin zone

kx

2
b1
x
a

2D lattice:

a2 c y

ky

Wigner-Seitz
primitive cell

Reciprocal lattice

2
b2
y
c

a1 a x

First Brillouin zone

2
b1
x
a

kx

Direct lattice
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2D lattice:

Wigner-Seitz
primitive cell

First Brillouin zone

b
b
a1 x y
2
2

b
b
a2 x y
2
2

b2
2 a1 a2
2

a1

a2

The Brillouin Zone

2
x y
b1
b

2
x y
b2
b

b2

b1

4 b
4 b

b
Direct lattice

Reciprocal lattice

Volume/Area/Length of the first Brillouin zone:

The volume (3D), area (2D), length (1D) of the first Brillouin zone is given in the
same way as the corresponding expressions for the primitive cell of a direct lattice:
1D
2D
3D

1 b1

2 b1 b2

3 b1 . b2 b3

Note that in all dimensions (d) the following

relationship holds between the volumes, areas,
lengths of the direct and reciprocal lattice
primitive cells:
d

2
d

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Direct Lattice Planes and Reciprocal Lattice Vectors

There is an intimate relationship between reciprocal lattice vectors and planes of
points in the direct lattice captured by this theorem and its converse
Theorem:
If there is a family of parallel lattice
planes separated by distance d and n
is a unit vector normal to the planes
then the vector given by,

3D lattice

2
G
n
d

is a reciprocal lattice vector and so is:

2
n
d

m integer

Converse:

If G1 is
any reciprocal lattice vector,
and G is the reciprocal lattice vector

of the smallest magnitude parallel to G1 ,

then there exist a family
of lattice planes

perpendicular to G1 and G , and

separated by distance d where:

2D lattice

2
d
G
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Example: Direct Lattice Planes and Reciprocal Lattice Vectors

ky

a2 c y

2
b2
y
c

a1 a x

Reciprocal lattice

kx

2
b1
x
a

Direct lattice
Consider:

x y
G b1 b2 2
a c

There must be a family of lattice planes normal to G and separated by:

Now consider:

2 x y
G 2b1 b2 2

a c

2
ac

2
G
a c2

2
G

There must be a family of lattice planes normal to G and separated by:

ac
2

a 4c 2

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The BCC Direct Lattice

4 a

y
a

4 a

z
4 a

a
Direct lattice: BCC

Reciprocal lattice: FCC

The direct and the reciprocal lattices are not necessarily always the same!

a
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The FCC Direct Lattice

4 a

y
a

4 a

4 a

a
Direct lattice: FCC

Reciprocal lattice: BCC

First Brillouin zone of

the BCC reciprocal
lattice for an FCC direct
lattice

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The Reciprocal Lattice and FTs of Periodic Functions

The relationship between delta-functions on a d dimensional lattice and its Fourier
transform is:
d

f r d r R j
j

2

d
f k
k Gj
d j

Supper W r is a periodic function with the periodicity of the direct lattice then
by definition:

W r R j W r

for all R j of the direct lattice

One can always write a periodic function as a convolution of its value in the
primitive cell and a lattice of delta functions, as shown for 1D below:

W x

a
W x
a 2

a 2

a2

a2

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The Reciprocal Lattice and FTs of Periodic Functions

W x

a
W x
a 2

a 2

a2

a2

Mathematically:

W x W x x n a
n

And more generally in d dimensions for a lattice periodic function W r we have:

W r W r d r R j
j

Value of the function

in one primitive cell

Lattice of delta
functions

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10

The Reciprocal Lattice and FTs of Periodic Functions

For a periodic function we have:

W r W r d r R j
j

Its FT is now easy given that we know the FT of a lattice of delta functions:

f r d r R j
j

2 d
d
f k
k Gj
d j

We get:

2 d


2 d
d
d
W k W k
k Gj
k G j W G j
d j
d j

The FT looks like reciprocal

lattice of delta-functions with
unequal weights

If we now take the inverse FT we get:

i k . r

ddk
ddk

W r
W
k
e

2 d
2 d

W G j i G j . r

e
d
j

2 d

d
i k .r
k G j W G j e

A lattice periodic function can always

be written as a Fourier series that only
has wavevectors belonging to the
reciprocal lattice

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The Reciprocal Lattice and X-Ray Diffraction

X-ray diffraction is the most commonly used method to study crystal structures

In this scheme, X-rays of wavevector k are sent into a

crystal, and the scattered
X-rays in the direction of a different wavevector, say k ' , are measured

k'

If the position
dependent dielectric constant of the medium is
given by r then the diffraction theory tells us thatthe
amplitude of the scattered X-rays in the direction of k ' is
proportional to the integral:

S k k ' d 3r e i k ' . r r e i k . r

For X-ray frequencies, the dielectric constant is a periodic

function with the periodicity of the lattice. Therefore, one can

write:

r G j e

i Gj . r

Plug this into the integral above to get:

X-rays will scatter in only those directions for which:

k' k G

Or: k ' k G

2 3 k G j k '

S k k' G j
j

where G is some reciprocal lattice vector

Because G
is also a reciprocal vector
whenever G is a reciprocal vector

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11


k'

The Reciprocal Lattice and X-Ray Diffraction

X-rays will scatter in only those directions for which:

k' k G

(1)

Also, the frequency of the incident and diffracted X-rays is the

same so:

'

k'c k c

k' k

2 2 2

k' k G 2 k . G

(1) gives:

2 2 2

k' k G 2 k . G
2 2 2

k k G 2 k .G
2
G
k .G
2

Condition for X-ray diffraction

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k'

The Reciprocal Lattice and X-Ray Diffraction

2

G
k .G
2

The condition,

is called the Bragg condition for diffraction

Incident X-rays will diffract efficiently provided the incident
wavevector satisfies the Bragg
condition for some

reciprocal lattice vector G

A graphical way to see the Bragg condition is that the incident wavevector lies on a
plane in k-space (called the
Bragg plane) that is the perpendicular bisector of some
reciprocal lattice vector G

k' k G

k' k G

Bragg plane
k-space

Bragg plane
k-space
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12


k'

The Reciprocal Lattice and X-Ray Diffraction

The condition,

2

G
k .G
2

can also be interpreted the following way:

Incident X-rays will diffract efficiently when the reflected
waves from successive atomic planes add in phase
**Recall that there are always a family of lattice planes in
real space perpendicular to any reciprocal lattice vector
Condition for in-phase reflection from
successive lattice planes:

2d cos m

2 2
1 2
m
cos m

d
2 d
2
G
k .G
2

k
Real space

2
Gm
n
d

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Bragg Planes
2D square
reciprocal lattice
Corresponding to every reciprocal
lattice vector there is a Bragg plane in
k-space that is a perpendicular
bisector of that reciprocal lattice
vector
Lets draw few of the Bragg planes for
the square 2D reciprocal lattice
corresponding to the reciprocal lattice
vectors of the smallest magnitude

1D square reciprocal lattice

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13

Bragg Planes and Higher Order Brillouin Zones

2D square
reciprocal lattice
Bragg planes are shown for the
square 2D reciprocal lattice
corresponding to the reciprocal lattice
vectors of the smallest magnitude
3

3
2

1
2

Higher Order Brillouin Zones

The nth BZ can be defined as the region

in k-space that is not in the (n-1)th BZ
and can be reached from the origin by
crossing at the minimum (n-1) Bragg
planes

The length (1D), area (2D), volume (3D)

of BZ of any order is the same

1st BZ

2nd BZ

3rd BZ

1D square reciprocal lattice

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Appendix: Proof of the General Lattice FT Relation in 3D

This appendix gives proof of the FT relation:

f r 3 r R j

2 3
3
f k
k Gj
3 j

for the general case when the direct lattice primitive vectors are not orthogonal

Let: R n1 a1 n2 a2 n3 a3
Define the reciprocal lattice primitive vectors as:

a a
a a
b1 2 2 3 b2 2 3 1
3
3

Note:
a j . bk 2 jk

a a
b3 2 1 2
3

Now we take FT:

f k d 3 r f r e i k . r d 3 r 3 r R j

i k . R j

e i k . r

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14

Appendix: Proof

One can expand k in any suitable basis. Instead of choosing the usual basis:

k k x x k y y k z z

I choose the basis defined by the reciprocal lattice primitive vectors:

k k1 b1 k2 b2 k3 b3

Given that: a j . bk 2 jk
I get:

i k . R j
f k e

i k . n1a1 n2 a2 n3 a3
e

n1 n2 n3

k1 m1 k2 m2 k3 m3

m1 m2 m3

Now:

k1 m1 k2 m2 k3 m3 3 k G

where: G m1 b1 m2 b2 m3 b3

But we dont know the exact weight of the delta function 3 k G

ECE 407 Spring 2009 Farhan Rana Cornell University

Appendix: Proof
Since:

k k x x k y y k z z

This implies:

k x b1x
k b
y 2x
k z b3 x

k k1 b1 k2 b2 k3 b3

and

b2 x
b2 y
b3 y

Any integral over k-space in the form:

b3 x k1

b2 z k2

b3 z k3

can be converted into an integral in the form: dk x

by the Jacobian of the transformation:

dk x dk y dk z

dk1 dk2 dk3

(1)

k x , ky , kz

k1 , k2 , k3

Therefore:

k1 m1 k2 m2 k3 m3

dk y dk z

dk1 dk2 dk3

k x , ky , kz

3 k G

k1, k2 , k3

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15

Appendix: Proof
From (1) on previous slide:

b . b b 2 3
1
2
3
3

k x , k y , kz
k1, k2 , k3

Therefore:

i k . R j

f k e

2 3
3

k1 m1 k2 m2 k3 m3

m1 m2 m3

k G j

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16