Dear All I am working on ZnSe and ZnTe. I want to check the electronic and mechanical behaviour as the structure changes from ZnSe to ZnTe in zinc blende phase using ibrav=1 4 Zn and 2 Se and 2Se atoms.. Upto two defects mean 4 Zn atoms 2 Se 2 Te the bandstrcuture is write both valace band and conduction bands appears but when I replace 3rd and Se with Te the only bands due to Zn are appears but due to Se and Te Not appears. The results with
Zn?? 65.409? Zn.pz-van_ak.UPF ?Te?? 127.60? Te_pz-bhs_UPF Se?? 78.960? Se_pz-bhs_UPF??? are well But When I use Zn?? 65.409? Zn.pw91-van_ak.UPF ?Te?? 127.60? Te.pw91-dn-rrkjus.UPF ?Se?? 78.960? Se.pw91-n-rrkjus.UPF Only Bands due to Zn appears and for other Se and Te not appears. Would any body helps. Regards ?? Muhammad Zafar PhD Scholar Department of Physics The Islamia University of Bahawalpur,Pakistan -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130129/9e6230a6/attachment.html
