[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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111215/4a22c064/attachment.htm 


More information about the Pw_forum mailing list