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 _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
