PHY 3201 FIZIK KEADAAN PEPEJAL

Reciprocal Lattice
Although the Bragg law gives a simple and convenient method for
calculating the separation of crystallographic planes, further analysis is
necessary.

Fourier analysis of the periodic nature of crystal lattices reveals the
importance of a set of vectors, G, related to the lattice vectors (a
1
,a
2
,a
3
).

The set of vectors G is labelled the reciprocal lattice.

Each crystal lattice has an associated reciprocal lattice which makes
calculation of the intensities and positions of peaks much easier.

For a three dimensional lattice, defined by its primitive vectors
(a
1
,a
2
,a
3
), its reciprocal lattice can be determined by the formula
3 2 1
3 2
1
2
a a a
a a
b

= t
3 2 1
1 3
2
2
a a a
a a
b

= t
3 2 1
2 1
3
2
a a a
a a
b

= t
PHY 3201 FIZIK KEADAAN PEPEJAL
Thus b
1
,b
2
,b
3
have the property b
i
-a
j
=2to
ij

where o
ij
=1 if i=j and o
ij
=0 if ij
The reciprocal lattice is defined as
G = v
1
b
1
+ v
2
b
2
+ v
3
b
3
u,v,w are integers

PHY 3201 FIZIK KEADAAN PEPEJAL
Reciprocal Lattice to simple
cubic Lattice
The primitive translation vectors of a simple cubic lattice may be
taken as the set
The volume of the cell is

The primitive translation vectors of the reciprocal lattice are found
from the standard prescription


Here the reciprocal lattice is itself a simple cubic lattice, now of lattice
constant 2t/a.
The boundaries of the first Brillouin zones are the planes normal to
the six reciprocal lattice vectors b
1
, b
2
, b
3
at their midpoints


The six planes bound a cube of the edge 2t/a and of volume (2t/a)3 ;
this cube is the first Brillouin zone of the simple cubic crystal lattice
z a y a x a a ;

a ;

a
3 2 1
= = =
3
3 2 1
a a a a =
z
a a a

2
b ; y
2
b ; x
2
b
3 2 1
t t t
= = =
z
a a a
b ; y b ; x b
1 2
1
2 2
1
1 2
1
t t t
= = =
PHY 3201 FIZIK KEADAAN PEPEJAL
Reciprocal Lattice to body-
centered cubic Lattice
The primitive translation vector of the bcc lattice are


The volume of the primitive cell is

The primitive translation vectors of the reciprocal lattice are found
from the standard prescription


By compared with the fcc system, it is just the primitive vectors of
an fcc lattice, so that an fcc lattice is the reciprocal lattice of the bcc
lattice.
The general reciprocal lattice vector is


The shortest Gs are
) ( a ; ) ( a ; ) ( a
2
1
3
2
1
2
2
1
1
z y x a z y x a z y x a + = + = + + =
3
2
1
3 2 1
a a a V a = =
) (
2
b ; ) z x (
2
b ; ) z y (
2
b
3 2 1
y x
a a a
+ = + = + =
t t t
) (
2
; ) (
2
; ) (
2
y x
a
z x
a
z y
a

|
.
|

\
|

|
.
|

\
|

|
.
|

\
|
t t t
| | z v v y v v x v v
a
b v b v b v G ) ( ) ( ) (
2
2 1 3 1 3 2 3 3 2 2 1 1
+ + + + + = + + =
t
PHY 3201 FIZIK KEADAAN PEPEJAL
Primitive basic vectors of the
body-centered cubic lattice
First Brillouin zone of the body-
centered cubic lattice.
PHY 3201 FIZIK KEADAAN PEPEJAL
The primitive cell of the reciprocal lattice is the
parallelepiped described by b
1
,b
2
,b
3
.
The volume of this cell in reciprocal space is
The cell contains one reciprocal lattice point, because
each of the eight corner points is shared among eight
parallelepipeds.
Each parallelepiped contains one-eighth of each of eight
corner points.
Another primitive cell is the central (Wigner-Seitz) cell of
the reciprocal lattice which is the first Brillouin zone.
The zone is a regular 12-faced solid, a rhombic
dodecahedron.
3
3 2 1
2
2
|
.
|

\
|
=
a
b b b
t
PHY 3201 FIZIK KEADAAN PEPEJAL
Reciprocal Lattice to face-
centered cubic Lattice
The primitive translation vector of the fcc lattice are


The volume of the primitive cell is

The primitive translation vectors of the reciprocal lattice to the fcc
lattice are


These are similar to primitive translation vector of a bcc lattice,
so that the bcc lattice is reciprocal to the fcc lattice.

The volume of the primitive cell of the reciprocal lattice is

The shortest Gs are the eight vectors:
) ( a ; ) ( a ; ) ( a
2
1
3
2
1
2
2
1
1
y x a z x a z y a + = + = + =
3
4
1
3 2 1
a a a V a = =
) (
2
b ; ) z x (
2
b ; ) z y x (
2
b
3 2 1
z y x
a
y
a a
+ = + = + + =
t t t
)
(
2
z y x
a

|
.
|

\
|
t
3
a
2
4
|
.
|

\
|
t
PHY 3201 FIZIK KEADAAN PEPEJAL
Brillouin zones of the fcc lattice.
The cell are in reciprocal space,
and the reciprocal lattice is body-
centered.
Primitive basis vectors
of the face-centered
cubic lattice
PHY 3201 FIZIK KEADAAN PEPEJAL
Reciprocal lattice types for some 3D lattices:
Direct lattice Reciprocal lattice
sc sc
bcc fcc
fcc bcc
hcp hcp
PHY 3201 FIZIK KEADAAN PEPEJAL
PHY 3201 FIZIK KEADAAN PEPEJAL
Fourier Analysis of the Basis
If the crystal structure a lattice with a basis, then we
should take into account scattering by the atoms
which have non-equivalent positions in a unit cell.
The intensity of radiation scattered in a given Bragg
peak will depend of the extent to which the rays
scattered from these basis sites interfere with one
another.
To take into account basis atoms, first, let rewrite
the scattering amplitude at the diffraction condition,
Ak=G, in terms of the integral over a unit cell



where the sum is taken over all the lattice vectors T.

}
+
+ =
T
Cell
T r iG
e T r dVn F
) (
) (
PHY 3201 FIZIK KEADAAN PEPEJAL
Taken into account that n(r+T)=n(r) and that e
iG.T
=1, we get



where N is the number of cells in the solid, and we defined
the structure factor


Assuming that we have s atoms in a unit cell located at
r
1
,r
2
,r
3
, it is convenient to write the electron concentration
n(r) as the superposition of electron concentration function
n
j
associated with each atom j of the cell.


}

=
Cell
r iG
G
e r dVn S ) (
G
Cell
r iG
T
Cell
r iG
NS e r dVn N e r dVn F = = =
}

}

) ( ) (

=
=
s
j
j j
r r n r n
1
) ( ) (
PHY 3201 FIZIK KEADAAN PEPEJAL
The structure factor may now be written as


where r-r
j
.
We define the atomic form factor as


By combine two equation above, we get the structure
factor of the basis in the form

}
=

=

= =
S
j
iG
j
r iG
S
j
r iG
j j G
e dVn e e r r dVn S
1 1
) ( ) (

}

=

iG
j j
e dVn G f ) ( ) (

=
j
j
r iG
j G
e f S .
PHY 3201 FIZIK KEADAAN PEPEJAL
The usual form of this result follows on writing for atom j:

Then, for the reflection labeled by v
1
,v
2
,v
3
, we get



Therefore the structure factor of the basis become
3 2 1
a z a y a x r
j j j j
+ + =
) ( 2
) ( ) (
3 2 1
3 2 1 3 3 2 2 1 1
j j j
j j j j
z v y v x v
a z a y a x b v b v b v r G
+ + =
+ + + + =
t

+ +
=
j
z v y v x v i
j G
j j j
e f v v v S
) ( 2
3 2 1
3 2 1
) (
t
PHY 3201 FIZIK KEADAAN PEPEJAL
Structure Factor of the
bcc lattice
The bcc basis referred to the cubic cell has identical
atoms at x
1
=y
1
=z
1
=0 and at x
2
=y
2
=z
2
=. Since the
atoms are identical, the atomic form factors are same,
i.e. f
1
=f
2
=f.
Therefore, the structure factor of the basis become


The value of S is zero whenever the exponential has the
value -1, which is whenever the argument is -it x (odd
integer). Thus we have
S = 0 when v
1
+v
2
+v
3
= odd integer
S = 2f when v
1
+v
2
+v
3
= even integer
{ }
)
3 2 1
(
3 2 1
1 ) (
v v v i
e f v v v S
+ +
+ =
t
PHY 3201 FIZIK KEADAAN PEPEJAL
Thus, diffraction peaks will be observed, e.g., from the
(110), (200), (211) planes, but not from the
(100),(111),(210) planes.
The later fact is due to the destructive interference from
the basis atoms which cancel some peaks.
For example,in the figure for the (100) plane, the phase
difference between successive planes is t, so that the
reflected amplitude from two adjacent planes is 1+e
-it
=0.
PHY 3201 FIZIK KEADAAN PEPEJAL
Structure Factor of the
fcc lattice
The basis of the fcc structure referred to the cubic cell
has identical atoms at 0,0,0; 0 ; 0 ; 0. Therefore
the equation become


which is non-zero (S=4f) only if all the indices are even or
all the indices are odd.
Allowed peaks are, e.g., (111), (200), (222), (220), (131).
Thus in the fcc lattice no reflections can occur for which
the indices are partly even and partly odd.
{ }
)
2 1
( )
3 1
( )
3 2
(
3 2 1
1 ) (
v v i v v i v v i
e e e f v v v S
+ + +
+ + + =
t t t
PHY 3201 FIZIK KEADAAN PEPEJAL
Comparison of XRD from KCl and
KBr powders. In KCl the numbers
of electrons of K
+
and Cl

ions are
equal. The scattering amplitudes
f(K
+
) and f(Cl

) are almost
exactly equal, so that the crystal
looks to x-ray as if it were a
monatomic simple cubic lattice of
lattice constant a/2. Only even
integers occur in the reflection
indices when these are based on
a cubic lattice of lattice constant
a. In KBr the form factor of Br

is
quite different to that of K
+
, and all
reflections of the fcc lattice are
present.
PHY 3201 FIZIK KEADAAN PEPEJAL
Summary
Various statement of the Bragg condition:

The primitive translation vectors of the reciprocal lattice


A reciprocal lattice vector has the form

The scattered amplitude in the direction k=k+Ak=k+G is
proportional to the geometrical structure factor :


where j runs over the s atoms of the basis, and f
j
is the atomic form
factor of the jth atom of the basis.
2
2 ; ; sin 2 G G k G k n d = = A = u
3 2 1
3 2
1
2
a a a
a a
b


= t
3 2 1
1 3
2
2
a a a
a a
b


= t
3 2 1
2 1
3
2
a a a
a a
b


= t
3 3 2 2 1 1
b v b v b v G + + =

+ +
= =
) ( 2
3 2 1
v z v y v x i
j
G ir
j G
j j j j
e f e f S
t
PHY 3201 FIZIK KEADAAN PEPEJAL
The first Brillouin zone is the Wigner-Seitz primitive cell
of the reciprocal lattice. Only waves whose wavevector
k drawn from the origin terminates on a surface of the
Brillouin zone can be diffracted by the crystal.

Crystal lattice First Brillouin zone
Simple cubic Cubic
Body-centered cubic Rhombic dodecahedron
Face-centered cubic Truncated octahedron