[Wien] supercell

[Gerhard Fecher]

J. Phys.: Condens. Matter 17 (2005) 7237–7252

J. Phys. D: Appl. Phys. 40 (2007) 1582–1586

But you should search the Web of Science (or maybe Phys Rev B is enough) for my name and read carefully what I published about that case and other substituted Heusler compounds.

Ciao
Gerhard

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Mojtaba Zareii [smojtaba.zareii at gmail.com]
Gesendet: Montag, 11. Oktober 2010 15:36
Bis: wien; wien-request
Betreff: [Wien] supercell

Hi dear users

I want to investigate electronic and magnetic structure of
Co2FeAl(1-x)Si(x) heusler compounds.

I could execute Co2FeAl (x=0) and Co2FeSi (x=1) compounds crystallized
in the cubic L21(space group Fm3m , number 225) where the atoms are
placed on following positions:
Co (8c) : (0.25,0.25,0.25)
Fe  (4a) : (0,0,0)
Al   (4b): (0.5,0.5,0.5)
[ Lattice parameter (for Co2FeAl) is a=b=c=5.733A ]

Up here it is straightforward and easy, but in the next stage I  faced
a problem when  I wanted to simulate Co2FeAl(0.75)Si(0.25) compound (
for x=0.25) that it is required  to create a supercell, but I don't
know how such a supercell should be created.

Could you please help me with this problem?
Thank you very much.

S.M.Zareii
Ph.D student in condensed matter physics
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