[Pw_forum] how to construct supercell for an fcc crystal compound

bamidele ibrahim bamideleibrahim at yahoo.com
Thu Dec 15 09:19:55 CET 2011


Dear all,
   I have been working on series of zinc blende semiconductors materials in recent time. 

I am now interested in doping some of the compound with differents element in other to alter
the crystal structures(i.e introducing impurities). I know i need to build a supercell for my compound but, 

i don't understand how to do it. I went through all the examples files, but none was able to give the information. I will
be delighted if you can all come to my aid. for example ZnSe with atomic position of (0,0,0) and (0.25,0.25,0.25). 

How do i build a supercell for this compound? 

 
Adetunji Bamidele Ibrahim
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
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