[Wien] AlGaAs system

[Peter Blaha]

No, have to use supercells and test several "ordered" structures.

Only "cpa-calculations" can do that, but they neglect any short-range effect
and in particular any relaxation of atomic positions, which can be substantial for
so different elements as Al and Ga.

???? schrieb:
> Dear WIEN2k users, 
> 
> I am running WIEN2k 08.2 to calculate optical constants of solids.
> I would like to treat special system such as Al_{x} Ga_{1-x} As, where x = from 0 to 1.
> Is it possible to change the value x arbitrary and calculate by WIEN2k?
> 
> Best regards,
> Hiroshi Shinotsuka
> 
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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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