[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
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