[Wien] incorrect band gap

[Peter Blaha]

Maybe you should use the mBJ potential (available form WIEN2k_10 on).

Am 02.05.2011 09:52, schrieb TUX naughty:
> 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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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