UNIT 3 RECIPROCAL LATTICE SPACE .

Structure
Introduction
Construction of Reciprocal Lattice
Mathematical Treatment of Reciprocal Lattice
Reciprocal Lattices of Special Crystal Structures
The Brillouin Zone
Summary
Terminal Questions
Solutions and Answers

3.1 INTRODUCTION
You are now familiar with the geometrical arrangement of atoms in a crystal. In
Unit 2 you must have noted that the geometrical configuration and inter-atomic
distances were defined in three-dimensional real space where conventional units of
measurement apply. Is there another way to express the same periodic arrangement of
atoms in a crystal? The answer to this question is in the affermative; we can also
express the same arrangement in what is called reciprocal space. The measurements
',
in reciprocal space are in the reciprocal units of length (m- m-', m 3). The
arrangement of points in the reciprocal space representing a crystal is called
reciprocal lattice. This representation comes very handy in interpreting the results of
experiments involving X-ray diffraction for determination of crystal structure. You
will learn the details in Unit 4. Moreover, the concept of reciprocal lattice also
simplifies the representation of parallel crystal planes.
In Sec. 3.2 you will learn to construct a reciprocal lattice for a given direct lattice. The
mathematical treatment of this construction is discussed in Sec. 3.3. You will learn to
build the reciprocal lattices of sc, fcc and bcc crystals in Sec. 3.4. Similar to the
Wigner-Seitz primitive unit cell, we use the concept of Brillouin zone to define the
primitive unit cell in reciprocal space. It is extremely important in the themretical
analysis of electronic structures of solids characterized by periodic potential. You will
learn about the Brillouin zone in Sec. 3.5.
Objectives
After studying this unit, you should be able to:

represent different crystal planes as vectors'in reciprocal space;

obtain reciprocal lattice for a given direct lattice;
determine the reciprocal lattices of sc, fcc and bcc crystals; and
construct the Brillouin zones in reciprocal lattice space.

3.2 CONSTRUCTION OF RECIPROCAL LATTICE

While studying Miller indices in Unit 2, you may have noticed that all the crystal
planes parallel to each other are equivalent. This is because infinite translational
symmetry in a crystal makes one plane indistinguishable from any other parallel
plane. We can represent them by the same set of Miller indices. In the reciprocal
lattice, we represent each family of parallel planes by a single point.
Let us now learn to construct a reciprocal lattice. Refer to Fig. 3.1. It shows a single
family of infinite, parallel and equidistant planes. Let the interplanar distance be dhkl,
Crystal Structure

* I a3

Fig. 3.1: Reciprocal lattice point of a family of parallel equidistant planes

i
Let us choose origin of coordin e axes at any arbitrary lattice point 0 , say and draw a
common normal OA to these pl es from it. Then the point M on this normal which is
located at a distance inversely proportional to the interplanar spacing fiom the origin
defines the reciprocal lattice point. It means that

where c is a dimensionless constant of proportionality. Note here that the whole

family of parallel lattice planes has been represented by a single point (M) and the
dimensions of OMare reciprocal of length. The vector joining point 0 and Mis called
a reciprocal lattice vector (RLV) for these planes.
If we consider the special case of family of planes defined by Miller indices (010) in
orthogonal lattice space as shown in Fig.3.2a, the reciprocal lattice point Mwill be
C
situated at a distance -on y-axis (Fig.3.2b)
do10

ta3 't

a,
(C) (dl
Fig.3.2: a) Family of (010) planes in direct lattice; b) reciprocal lattice point corresponding to
(010) planes; c) family'of (020) planes in direct lattice; and d) reciprocal lattice
point corresponding to (020) planes
 Reciprocal Lattice Space
Next, if we consider a family of (020) planes as shown in Fig. 3.2c, the interplanar
distance will be dO20,which is half the interplanar distance of (0 10) case. In this case,
C
the reciprocal lattice point (N) will be situated on the y-axis but at a distance -,
do20
which is twice OM(Fig. 3.2d).
In this way, the set of planes (0 1O), (020), (030), ... will result in a linear array of
reciprocal lattice points along y-axis. Similarly, if we consider the planes with other
Miller indices, it will result in, reciprocal lattice points arranged in three-dimensions
giving rise to a 3-D reciprocal lattice (Fig.3.3).

Fig.3.31 Reciprocal lattice in 3-D

Let us now consider one example to construct a reciprocal lattice vector.

Example 1: Construct a reciprocal Iattice vector for the plane shown in Fig.3.4.

Fig. 3.4: A plane with Miller indices (021)

Plane P intersects x, y and z-axes at m, 1 and 2 respectively. Hence its Miller indices
are (02 1).
The direction of reciprocal lattice vector V is along the normal drawn from 0 to plane lnferplansrdisWce
P. i.e. along ON. dw is given by
a a
The interplanar distance ON = do21 =
1 Crystal Structure
The length of reciprocal lattice vector

CJS.
Hence V is in the direction ON, normal to plane P and its magnitude is ----
a

From the above example, we may now conclude that the reciprocal vector is in a
direction perpendicular to the plane it represents and its length is proportional to the
reciprocal of interplanar distance. The choice of the proportionality constant c is
dependent on the application as will be discussed later.
In general, a reciprocal lattice vector is defined as

where fi is the unit vector normal to (hkl) planes. V can also be represented by vhw.
Let us now discuss the general procedure used to construct a reciprocal lattice. Refer
to Fig.3.5. Let al, a2, a3be the unit vectors of a crystal in direct lattice space which

Fig 3.5: Construction o f 3-D reciprocal lattice

may or may not be orthogonal. Note that the planes ( l o o ) , (010) and (001) are
parallel to a2 a3-, ala3- and alaz-planes respectively and intersect a,, az, a3 axes at
respective unit lengths. OP, O Q and O R are the three vectors perpendicular to these
three planes. Hence effectively O P represents the family of planes (100) and length
C
OP=- ,where dloodenotes interplanar distance for (100) family. Similarly OQ
dl00
C
and O R represent (010) and (00 1 ) planes with respective lengths of -and -. C
dolo dm1
h
So the vectors OP, O Q and O R represent the principal axes in the reciprocal lattice
 Reciprocal Lattice Space
space and are denoted by a;, a; and a; (or dioo,dtm and dkl ) ,respectively.
For the (200) plane, the reciprocal lattice vector will be dioo in the direction of OP
but with twice the length.
In this way. we can represent every reciprocal lattice vector by a point in reciprocal
space with distance between the point and the origin (in reciprocal lattice space) equal
C
to -and direction perpendicular to the corresponding planes in direct space. It is
dhkl
given by
dikl = ha;+ka;+la;(ifc=l). (3.3)

This essentially means that we can reach any reciprocal lattice point through
translation along reciprocal lattice axes a;, a; and a; by h, k and 1 units, respectively.
You will note that we have obtained this result from the geometrical considerations
only. We would like you to attempt an SAQ now.

SAQ 1 Spend
5 min.
Obtain the principal reciprocal lattice vectors and reciprocal points for (loo), (1 lo),
(OlO), (210) families of planes in the 2-D crystal lattice shown in Fig. 3.6.

Having discussed how to construct reciprocal lattice in 2-D, let us now consider the
3-D case. Fig. 3.7 shows a unit cell characterizing a monoclinic crystal. Here,
t
a, z a2 z a3 and a = p = 90' z y. Note that a; is perpendicular to a2a3-plane, a; is

is perpendicular to both a; and a;. Similarly, we can say that a2 is perpeGdicular to

I*
a; and a; and a3, is perpendicular to a; and a;. That is, there is complete reciprocity ~ 1 ~ . 3 . Monocllnlc
7: lattice
between the direct and reciprocal vectors. These conditions are mathematically with reciprocal
lattlce vectors

a; . a2=8;. a3=8;. a l = a ; . a 3 = a I J . a1 =a:. a2=0,

and
a:. a l = a > . a2=a;. a 3 = 1 .

You will learn to apply these relations in the following sections.

Crystal Structure
3.3 MATHEMATICAL TREATMENT OF RECIPROCAL
LATTICE
In this section, we shall obtain some more relations between direct an4 reciprocal
lattices. Let us consider a parallelepiped to represent a cell in the direct lattice as

Fig.3.8: Volume of a unit cell

From Unit lof PHE-04course shown in Fig. 3.8. We know that the volume of the parallelepiped is equal to the
you will recall that the area of product of the area of the base and its height OP. By refering to the Fig.3.8, you will
a parallelogram defined by
vectors a, and a, is equal to
note that the height of the cell is equal to the interplanar distance dool.Hence we can
write,
their cross product i.e. a , x a,
and the volume of
parallelepiped defined by Volume of the cell - (a1 ).a3
vectors a,, a, and a, is equal d"l=Areaofthebaseofthecell alxa2 (3.5)
to their scalar tripe product,
i.e. (a, x a,).a3 . This can and
also be written as (a2 x as). a,
and (a3 x a,). a,.

where i is the unit vector in the direction of OP. Here we have taken c = 1. By
definition, the reciprocal lattice vector a; is perpendicular to the alaz-planeand its
length is inversely proportional to do,-,,.Hence we can write,

Following the same steps, you can convince yourself that

and

To ensure that you have understood the concepts discussed above, we would like you
to solve the following SAQ.
 Cryrbl Struchrr In words, this result may be interpreted as the reciprocal lattice vector is
perpendicular to the family of planes it represents in real space and its length is
reciprocal of the interplanar distance in the real space. This conclusion is consistent
with that obtained on the basis of the geometrical construction,.
You must have noted the similarity between the direct and reciprocal lattice vectors:
In direct lattice, any lattice point can be reached by a translation pal +gal + r a ~The
.
definition of the reciprocal vector viz. ha; + ka; +la; makes it trivial that the points
5n the reciprocal space generate a three-dimensional lattice very similar to that in the
real space. Consequently, the points defined in reciprocal lattice possess the same
symmetry operations (rotation, reflection, translation and inversion) as in the direct
lattice and hence we get triclinic, monoclinic, orthorhombic, triagonal, hexagonal,
,
tetragonal and cubic lattices in the reciprocal space also.
Can you define the reciprocal of a reciprocal lattice? If your answer is direct lattice,
you are logical and correct.
It may be noted here that in the above discussion, we have considered the constant of
proportionality c as unity. However, in general it can take different values depending
on given physical situationlsystem. In solid state theory, value of c is taken as 2sr.
(This is chosen to have conformity with the solution of Schrodinger equation for
periodic potential in solids.)

3.4 RECIPROCAL LATTICES OF SPECIAL CRYSTAL

STRUCTURES
I
Let us now use the concepts developed above to obtain the reciprocal lattices of some
special crystal structures. For simplicity, we first consider a simple cubic structure.
Simple Cubic Structure
From Sec. 2.4 of the preceding unit, you would recall that the primitive lanice vectors
of simple cubic structure in real space are characterized by

al=a2=a3=aand a = p = y = 9 0 °

As the basis vectors are perpendicular to each other, from Eq (2.4) you will recall that
,.
al = a i
,.
82 =aj
,.
a3 = a k .

Using these relations in Eq. (3.8), we find that the reciprocal lattice vectors of basis
are

- rL.3.10: Rdpmca1 W
of-h cube
e
a; =C
a2 a3
=C
d x a k ,. - c -f.
- c - =a2
,.
i
(3.17)
(a2 xa3).a1 (dxak).ai a3(i.i) a

Similarly from Eqs. (3.9) and (3.7), you will find that

112 = c -
i
a
and
1;
a; = c - .
a
----
50
 Redprocal Lattlce Space
What conclusions can be drawn from these results? All three reciprocal lattice vectors
are of equal length cla and are mutually perpendicular. This is shown in Fig. 3.10.
Having obtained the reciprocal lattice vectors for sc system, let us now consider an fcc
structure.

Face-Centred Cubic Structure

For an fcc crystal shown in Fig.3.11, primitive lattice vectors are defined by
Eq. (2.1 1):

and

To determine the reciprocal lattice vectors for an fcc lattice structure, we first Flg.3.11: Prlmltlve cell In fcc
calculate the volume of the primitive unit cell in direct space defined by these vectors: lattice

Volume of cell, v/.=(al x a 2 ) .a3 (3 -20)

1 The reciprocal lattice vector

Crystal Structure
Similarly, it can be shown that

and

If value of c is set equal to 2, Eqs. (3.24)-(3.26) are just the primitive lattice vectors of
a bcc lattice defined by Eq. (2.10). Hence the reciprocal lattice of a face-centred cubic
lattice is a body-centred cubic structure.
We can extend this argument to the other crystal systems as well. Since direct and
reciprocal lattices exhibit the same symmetry operations, they belong to the same
crystal system, i.e. reciprocal lattices for monoclinic, triclinic.. . and cubic lattice are
also monoclinic, triclinic, .. . cubic, respectively. However the two lattices may have
different Bravais structures within the same crystal system.
Now you should answer the following SAQ.

Spend SAQ 3
5 min.
Prove that the reciprocal lattice of bcc is an fcc structure.

3.5 THE BRILLOUIN ZONE

In Unit 2 you have learnt that the primitive unit cell in the direct crystal lattice has the
smallest volume. Now you may ask: What is the primitive cell in reciprocal lattice?
The answer to this question is: It is the Wigner-Seitz cell in the reciprocal lattice and
is called the first Brillouin zone (FBZ). It is of very special importance in
understanding the electronic structure using band theory of solids. You will learn
about it in Unit 10, Block-3 of this course. The first Brillouin zone has the smallest
volume. It is obtained by planes that are perpendicular bisectors of the reciprocal
lattice vectors.
In the following, this is illustrated for a simple case of 2-D rectangular reciprocal
lattice (Fig.3.12). Point 0 is chosen as the origin. To construct the first Brillouin
zone we follow the following steps:

Join the nearest neighbouring reciprocal lattice points with origin

(a;,a;,-a; and-a;).

Draw perpendicular bisectors PQ, QR, RS and SP of a;, a; ,-a; and -a;
respectively.

The area enclosed by these bisectors viz. PQRS is the first Brillouin zone for the
given rectangular reciprocal lattice in 2-D.
 Reciprocal Lattice Space

Fig.3.12: The FBZ of a rectangular reciprocal lattice

Crystal Structure

and

The reciprocal vector V = ha; + ka; + la;

2n
=-[(k+l)i; + + (h+ k)~]. (3.29)
a

The shortest 12 non-zero reciprocal vectors are

--a: a
*
*(i i I;). The region enclosed by the perpendicular bisector planes of these 12
a
Fig.3.13: FBZ of a bee lattice vectors is the first Brillouin zone which has the shape of a 12-faced solid called
rhombic, dodecahedron (Fig. 3.13).
After learning about the construction of Brillouin zone, you may like to solve the
following SAQ.

Spend SAQ 5
5 min.
Determine the first Brillouin zone for fcc lattice.

Let us now summarize the highlights of this unit.

With every crystal structure two types of lattices can be associated: a direct
crystal lattice in real space and a reciprocal lattice in reciprocal space.

The reciprocal and direct lattice vectors are related as:

where a,, az, a3 are the primitive vectors of the direct lattice and ai,a;,a; are the
reciprocal lattice vectors.

The reciprocal lattice of sc lattice is also a sc structure.

The reciprocal lattice of fcc is bcc and vice versa.

The first Brillioun zone is the primitive cell of reciprocal lattice. It can be
constructed similar to the Wigner-Seitz cell in the direct lattice.
2. The orimitive translation vectors of a hexagonal direct lattice are Reciprocal Lattice Space
I
a: 1 A a: 1 A

al = - I + - a j , a2=--I+-aj and a 3 = c k .
2 16 2 16
Calculate i) the volume of the primitive cell and ii) the primitive translation
vectors of a reciprocal lattice. I
3. The bcc structure has lattice constant of 3.5A. Determine the boundaries of the
first Brillouin zone.
4. Prove that volume of a unit cell in a reciprocal lattice is inversely proportional to
that of direct lattice by taking example of simple cubic lattice.

3.8 SOLUTIONS AND ANSWERS

Self-Assessment Questions
* *
1. The principal reciprocal lattice vectors a , , a2and the reciprocal lattice points for
(1 OO), (1 lo), (01 0) and (210) planes are indicated in Fia.3.14

0 Direct lattice

Reciprocal la1

Fig.3.14: Representation of crystal planes in reciprocal space

2. As shown in Fig. 3.15, the plane with Miller indices (hkl) cuts the crystal axes

perpendicular to this plane, we take its dot product with two non-linear
vectors in the plane and see if the result is zero. Vectors HK and KL lie in
plane (hkl).
Since
ta3
I

did . HK = [ha; + k.; + la;).

=a;.al -a; . a 2

It can be easily shown using Eq. (3.4) that both these dot products are equal Fig.3.15: R L V of (hkl) planes

1. Hence dikl. HK = 0 .
Crystal Structure
Similarly ,

= =a2 -
a 3
k I
and
d i M. KL = (ha; + hi + la;).(? - y)
=o

As vector dikl is perpendicular to two non-linear vectors in a plane, it is

perpendicular to the entire plane containing these vectors. Hence d i Mis
perpendicular to the family of planes represent by (hkl) indices.
3. The basis vectors of bcc lattice are defined in Eq. (2.10) as

a
al = - ( - i + j + k),
2
# a2 = " - h i ) ,
2
and

Hence the volume of primitive cell

vb= (al x a2).a3

= { [ ' (2- i + j + q X [ t i ; - j + i ) ] } . [ f i ; + j - i ) ]

a3 A A A A A A A A A A A A

=-[-ixi+ix j-ixk+jxi-jx j + j x k + k x i - t x j+kxk].@+j-k

8

= -a3
8- [ ~ + i + j - k + ~ + i + j + i + ~ ] . @ + ; - k )

a
8
=-[2i+2j].(i+j- k)
a

The reciprocal lattice vectors are given by

al =c- a2 xa3
Vb

-
a
2
 C a e - , . ^ . Reriprocal Lattice Space
vb= -2ab x i + i x j - i x I c - j x i - j x j + j x L + L x i + k x j - k x k ] '
. . , . ^ . . . A

C
= -2a
[2j+2~]

='
a
(j+c)
Similarly
a ; ='&+I;),
a
a; =E&+ 1).
a

With c = 2, these reciprocal vector depict the primitive basis vectors io fcc lattice.
4. The first Brillouin zone of (a) 2-D oblique reciprocal lattice is shown in Fig.3.16a.
(b) 3-D simple cubic reciprocal lattice in shown in Fig.3.16b.

. . * *
(a)

Fig.3.16: a) FBZ of 2-Doblique reciprocal lattice; and b) FBZ of 3-D sc reciprocal lattice

5. The first Brillouin zone of an fcc lattice may be found with its reciprocal lattice
vectors defined by Eq. (3.24)-(3.26) such that the reciprocal lattice vector
becomes
.
G =ha; + k a ; + l a ; .
with c = 2n, we get

2 7l
G = - [a( - h + k + l ) i + ( h - k + l ) j + ( h + k - l ) i ] .

boundaries of the first Brillouin zone are determined by the perpendicular bisector
planes to the above 8 vectors. However, the comers of the octahedron obtained in
this manner are truncated by the planes which are normal bisectors to the next
neighbouring 6 reciprocal lattice vectors. Fig3.17: FBZ of a fcc
reciprocai lattice
The first Brillouin zone has the shape of the truncated octahedron as shown in
Fig.3.17.
Crystal Structure Terminal Questions
1. The volume of reciprocal unit cell is given by

The reciprocal lattice vectors are

and

2. (i) Volume of primitive cell

(ii) The primitive reciprocal lattice vectors are

ac: ac :
-
-J+-1
- 2
Vh
16 =-[-i+yj]
16 ac-
a2c 16
 (
-I+-J a )x
16
( :I + - Ja:)
--
16
* a1xa2-
a3 =- -
Vh Vh

3. The first Brillouin zone of bcc lattice is constructed by bisecting planes to

reciprocal lattice vectors
a
boundaries of the FBZ will be A-' and similarly
2 a
-71( )
- A-; ( -
+ ) A 1 ...., L ( - i - k)A-' . These 12 points define the
3.5 3.5 3.5
boundary of FBZ of given crystal lattice.
4. The unit cell of simple cubic system in direct lattice has edge length of a. The
volume of this cell is therefore a3.In reciprocal lattice, the unit cell edge length
271 (2x7
is -as given in Eq. (3.27). Hence, the volume of this cell is -
8n3
= _;- which
is inversely proportional to a3, the volume of unit cell in direct lattice.