Hello Dear Wien2k user; I'm working on AlxGa1-xAs using WIEN2k_09 code. I couldn't have obtained correct band gap in the indirect region. I replaced Ga -in a supercell that is based on GaAs- with Al in alloy but with GGA approximation I couldn't find an indirect gap. Then I've applied Engel-Vosko approximation but I've got a indirect gap in the Gamma-R direction that was supposed to be in the L-Gamma-R direction. I don't know where my mistake is?!
I would appreciate any help on this, Thanks -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110502/d1ea0545/attachment.htm>