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Computational Representation of Wigner-Seitz Cell

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 Journal of Nanotechnology and Nano-Engineering
Volume 2 Issue 1

Computational Representation of Wigner-Seitz Cell

Ayan Saha1, Divya Verma1, A. S. Bhattacharyya 1, T. Bhattacharya2

1
Centre for Nanotechnology, Central University of Jharkhand, Brambe, Ranchi, India
2
MCKV Institute of Engineering, Maulana Abul Kalam Azad University of Technology, India
E-mail: 2006asb@gmail.com

Abstract
Wigner-Seitz cell, theprimitive cell in reciprocal space was constructed computationally by
joining the perpendicular bisectors of the line between the concerned point and its nearest
neighbours. First of all, arrays of lattice points were constructed and the mid-point was
identified. Then all the nearest points of the mid-point were joined and then perpendicular
bisectors were drawn. At the last step, all the bisected points were joined to its adjacent
lattice to form a closed region encompassing the mid-point. The innermost region is called
the Wigner-Seitz cell in direct lattice and Brillouin zone in reciprocal lattice.

Keywords: Wigner-Seitz cell, lattice point, reciprocal lattice, brillouin zone, unit cell

INTRODUCTION surroundings. After the input is given, the

An algorithm was developed which asks output screen prints the entire lattice. In
the user for the size of the lattice. The the next step, the program automatically
lattice is a periodic arrangement of points selects a midpoint which is represented by
in space where each point has identical a symbol “@”.

Fig. 1: Wigner-Seitz Cell.

1 Page 1-5 © MAT Journals 2015. All Rights Reserved

 Journal of Nanotechnology and Nano-Engineering
Volume 2 Issue 1

The main objective of this program is to
represent a Wigner Seitz cell which is
defined as the region in real lattice
bounded by the perpendicular bisectors of
line connecting the centre point to all its
neighbours. There is also a set of
reciprocal lattice in the momentum space
(k-space)-something we see in diffraction
measurement. However, there is no
physical object present at the reciprocal
lattice sites [1–3]. Wigner Seitz cell in
reciprocal space is known as Brillouin
zone, which was coined by Leon Brillouin
(1889–1969), a French scientist [2]. In
other words, Brillouin zone can also be
defined as the primitive cell in reciprocal
space [4]. The first Brillouin Zone is thus
the region bounded by the nearest
collection of perpendicular bisectors
aroundreciprocal lattice point.
----------------------------------------------------------------------------------------------------------------
A primitive cell is a unit cell constructed s
o that it contains only one lattice point
where each vertices of the cell sits on
lattice point which is shared with the
lattice point which is shared with
surrounding cells, each lattice point is said
to contribute 1/n to the total number of
lattice points in the cells where n is the
number of cells sharing the lattice point
[1]. A unit cell is arrangement of atoms in
a regular way in 3D space, whose
translation symmetry leads to a crystal
structure. For filling the space without
voids a unit cell must be a parallelogram
(in 2D) or parallelepiped (in 3 D) [4]. The
programming language C++ was used. The
codes and the corresponding output are as
follows:

#include<iostream.h> cout<<"The LATTICE points

#include<conio.h> are:\n\n";
voidmidpos(int, int); for(i=1; i<=m; i++)
void main() {
{ for(j=1; j<=n; j++)
clrscr(); cout<<"*"<<"\t";
int i, j, m, n; cout<<"\n";
cout<<"Enter the number of rows }
and columns:\n"; midpos(m,n);
cin>>m>>n; getch();
cout<<"\n"; }

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 Journal of Nanotechnology and Nano-Engineering
Volume 2 Issue 1

voidmidpos(int m, int n) n1 = (n+1)/2;

{ for(i=1; i<=m; i++)
int i, j, m1, n1; {
charch[]="@"; for(j=1; j<=n; j++)
cout<<"\nLATTICE with its middle {
position denoted by '@':\n\n"; if(i==m1 && j==n1)
if(m%2 == 0) cout<<ch<<"\t";
m1 = m/2; else
else cout<<i<<j<<"\t";
m1 = (m+1)/2; }
if(n%2 == 0) cout<<"\n";
n1 = n/2; }
else }
----------------------------------------------------------------------------------------------------------------
OUTPUT SCREEN

The Second programme deals with the representation of Wigner-Seitz cell by using the C++
graphics compiler (with .C file extension). The codes and the corresponding output are as
follows:
---------------------------------------------------------------------------------
#include<stdio.h> #include<conio.h>

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 Journal of Nanotechnology and Nano-Engineering
Volume 2 Issue 1

#include<graphics.h> circle(x,y,1);
#include<dos.h> x=x+spacing;
//#include<snap.h> }
void main() y=y+spacing;
{ x=10;
intgdriver = DETECT,gmode; }
intx,y,m,n,spacing=30,i,j; line(xmid-
intxmid,ymid; spacing,ymid,xmid+spacing,ymid);
initgraph(&gdriver,&gmode,"C:\\T line(xmid,ymid-
C\\BGI"); spacing,xmid,ymid+spacing);
printf("Enter value of rectangle((xmid-
mxnseperated by space : "); spacing)+spacing/2 , (ymid-
scanf("%d %d",&m,&n); spacing)+spacing/2 , (xmid+spacing)-
x=10,y=50; spacing/2 , (ymid+spacing)-
xmid=(m/2)*spacing+10; spacing/2);
ymid=(n/2)*spacing+50; getch();
for(i=0;i<n;i++) }
{
for(j=0;j<m;j++)
{
---------------------------------------------------------------------------------------------------------------

OUTPUT SCREEN

4 Page 1-5 © MAT Journals 2015. All Rights Reserved

 Journal of Nanotechnology and Nano-Engineering
Volume 2 Issue 1

SUMMARY REFERENCES
In this project, we have derived an 1. DoITPoMS-TLP Library Crystallograp
algorithm to represent a Wigner-Seitz cell hy-Unit Cell.
through a programme- C++. To develop a http://www.doitpoms.ac.uk/tlplib/cryst
programme to obtain a Wigner-Seitz cell allography3/unit_cell.php. Online Mat
when the lattice points are arranged in a erials Science Learning Resources.
given slope comes as a future scope of 2. Kittel Charles. Introduction to Solid
work. By doing so, we will be able to State Physics. New York; 1996.
construct a Wigner-Seitz cell on any 3. Chapter 2. Reciprocal Lattice Phys
possible arrangement of lattice 175A Dr. Ray Kwok SJSU-
http://www.engr.sjsu.edu/rkwok/Phys1
ACKNOWLEDGEMENT 75A/Chapter%202.pdf.
The article is based upon a B.Tech project 4. Anandh Subramaniam, Kantesh
submitted to Centre for Nanotechnology, Balani. Materials Science and
Central University of Jharkhand. Engineering (MSE).
http://home.iitk.ac.in/~anandh/E-
book.htm.

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