[Wien] incorrect band gap
TUX naughty
naughtytux at gmail.com
Mon May 2 09:52:03 CEST 2011
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>
More information about the Wien
mailing list