[Pw_forum] charge transfer in GaAs from projwfc

Paolo Giannozzi giannozz at democritos.it
Thu Mar 26 18:48:01 CET 2009

G.Autes wrote:

> I obtain these Lowdin charges (atom 1 is Ga and 2 is As):
> [..] which are the integer charge of the atoms...
> But we should expect a charge transfer from Ga to As.
> D. Sanchez-Portal et al. (Solid State Com. 95 685), 
> using the same method, report a charge transfer of 0.42eV  in GaAs.

they say they use Mulliken charges, so it is not the same method.

Paolo Giannozzi, Democritos and University of Udine, Italy

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