Dear Adetunji, if you want to dope some semiconductor, probably you need build a supercell of your compound and change an atom of the semiconductor by another one (* Substitutional* doping) or put an atom (dope atom) among the semiconductor atoms (interstitial doping).
Best. PhD stdn. Arles V. Gil Rebaza IFLP - Argentina 2011/9/20 bamidele ibrahim <bamideleibrahim at yahoo.com> > Dear all, > I am interested in doping some semiconductor with some metals. But, i > don't understand how > to prepared the input file. I have run series of scf,nscf and even plotted > the band structure, dos and > charge density of most of the semiconductor am interested in. But now, i > want to investigate the effect > of doing on the semiconductor of interest. I will be delighted if anybody > with an idea on how to do this can > share his or her experience on this with me. > Thanks > > Adetunji Bamidele Ibrahim > Department of physics,University of Agriculture, > Abeokuta, Ogun State,Nigeria. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ###---------> Arles V. <---------### -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110920/36ec8532/attachment.htm
