Lecture #08

 Wigner-Seitz Cell
 Reciprocal lattice (RL) Space
 Relation between RL and Crystal/Direct lattice (CL/DL)
 Bragg’s Law in RL Space
 Applications – Powder Diffraction

PYL563/L08 1
 Wigner-Seitz cell (2D-lattice)
o An alternative primitive cell (by Wigner & Seitz) – used for
electron energy band calculations
o A lattice point is joined by
nearby points through lattice
vectors.
o Then a plane perpendicular to
each of them is drawn at the
mid point of the vector
o The closed polyhedron so
formed by the intersection of
planes will have only 1 lattice
point (a primitive cell by
definition)

PYL563/L08 2
 Reciprocal Lattice
o Consider some quantity/function whose values are periodic in the
crystal lattice e.g., electron density, or crystal potential;
     a
U ( x  t )  U ( x ) where t  ma
m is an integer, a  lattice constant  PE, U

o Being periodic, U(x) can be expanded in a Fourier series

 i 2nx 
U ( x)  U n exp   , n being an integer
n  a 
   2 n
o Rewriting, U ( x)  U g exp ig  x  , where g  a & n  1,2,3... U g=Fourier
coefficients
g

o Dimension of vector g is inverse of length Reciprocal Lattice vector

o g  translation vector of a 1D lattice with a repeat interval 2/a
 
o Periodic character of U(x)  expig t   1 or g t  an even multiple of 
o Extending for a 3D lattice,
    
U (r )  U g exp ig  r  , g  m1a *  m2b *  m3c * & a*  2 , b *  2 , c*  2
g PYL563/L08
a b 3
c
 Reciprocal Lattice & Broillouin Zones
o Here a*, b* and c* represent the primitive translation vectors of the
reciprocal lattice as against a, b and c for the direct lattice
i.e., a*, b* & c* form the 3 edges of the primitive cell of reciprocal
lattice. It is customary to use a Wigner-Seitz type primitive cell.
o The Wigner-Seitz cell of a reciprocal lattice is known by a special
name – First Brillouin zone

2nd Brillouin
zone

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 Reciprocal Lattice & Broillouin Zones
o These zones, each of which is a closed figure in 3D, fill the entire
space of reciprocal lattice
o The wave-vector (k) or propagation constant |k|=2/ is measured in
this space. Hence reciprocal lattice space is also called as k-space

o The Wigner-Seitz cell of a

reciprocal lattice is known by
a special name – First
Brillouin zone

o Thus bcc and fcc lattices

are reciprocal to each
other
(We shall see this later)

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 RECIPROCAL LATTICE
• Bragg’s law, admirable for its simplicity, is applicable to very wide
range of phenomenon related with crystal diffraction
Yet, there exists specific diffraction conditions, e.g., diffuse
scattering at non-Bragg angles, which Bragg’s law is unable to
account for
• The reciprocal lattice provides framework for advanced theory that
can explain such effects
• Most importantly, it provides a correlation between the structure of a
crystal with its planar diffraction points
• Here, a set of (hkl) planes is simply represented by a single lattice
point whose distance from origin = Reciprocal of dhkl (interplanar spacing)
Then regular spots (on the film in a XRD pattern) may be treated as
the 2D-map of a 3D reciprocal lattice for a certain direction of X-rays
incident on the specimen
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 RECIPROCAL LATTICE (Vectors : a*,b*,c* or b1, b2, b3)

Primitive Translatio n Vectors : From (2) : a * is  to the plane of b and c
   or *  
Direct : a, b , c    a is // to b  c , hence
a , a ,
 *  *  * 1  2  3a *  
Reciprocal : a , b , c a  A(b  c ) ___(3), where A is a scalar constant
* * * b1, b2 , b3   
 
a , b , c are defined by the relations : From (1) : a  a  A(b  c )  a  1  A   1 
*

*  *  *  a  (b  c )
a  a  b  b  c  c  1 ______(1)      
b c  c a a b
*  *  
   

    [4]
a  b  a  c  0 Scale factor. Other a *  
a  (b  c )
, b *  
a  (b  c )
, c *
a  (b  c )
*  * 
b  c  b  a  0 choices are: 2 or 
*  *     
c  a  c  b  0 ______(2)  a b a b 1
c*          
a  (b  c ) c  (a  b ) c
(001)
 1  1  1
 c*  ; a*  ; b* 
d 001 d100 d 010

 
 b * c *
a     , etc.
Using Reverse Transforma tion, we obtain a * (b *  c *)
PYL563/L08 7
 RECIPROCAL LATTICE (RL) has following properties:

1. A vector Hhkl drawn from origin O of the RL to any point (having

coordinates hkl) is perpendicular to the plane in the crystal lattice
whose Miller indices are (hkl)
2. The vector Hhkl is given in terms of its coordinates by
     
H hkl  ha * kb * lc * or H hkl  hb1  kb2  lb3
3. The length of the vector Hhkl is equal to the reciprocal of dhkl

1
H hkl 
Crystal d hkl Reciprocal Lattice
Lattice

O PYL563/L08 O 8
H.W. Reciprocal Lattice of a Simple Cubic Lattice
 ˆ  ˆ 
Primitive Lattice vectors of a Direct Lattice, a  i a, b  ja, & c  kˆa
     
 b c  c a  a b   
a*     , b *     , c *     ; Also, a  (b  c )  a 3
a  (b  c ) a  (b  c ) a  (b  c )
 
 b  c ˆ a 2 iˆ  ˆj  kˆ
 a*  3  i 3  ; b *  , c * 
a a a b c
   
Translatio n Vector, Hlmn  la*  mb *  nc* (l, m, n  integers)
 l m n 
H lmn  iˆ  ˆj  kˆ l m n : H lmn
a b c
1

 liˆ  mˆj  nkˆ
a
 0 01 k̂/a
 1 010 ĵ/a
 H lmn  r
a 10 0 î /a
Coordinate s of reciprocal lattice
11 0 (î  ĵ)/a
l m n
points are, x, y, z  , ,
a a a 111 (î  ĵ  k̂)/a
PYL563/L08 9
 The Reciprocal Lattice of a cubic crystal which has a1=4Å. The
axes a3 and b3 are normal to the drawing

Reciprocal Lattice
Crystal Lattice

• RL array of points completely describes the crystals

• Each RL point is related to a set of planes in the crystal and
represents the orientation and spacing of that set of planes
PYL563/L08 10
 The Reciprocal lattice of a hexagonal crystal which has a1=1Å.
(The axes a3 and b3 (or a* and a) are normal to the plane of paper)

See proof in
[120]
next slide
H110
H120

Direct space vector [hkl] in non-cubic But reciprocal space

systems will not necessarily be  to vector Hhkl is always
(hkl), e.g., [120] in hexagonal lattice is normal to (hkl) plane of
not  to (120) PYL563/L08
the direct lattice 11