[Pw_forum] charge transfer in GaAs from projwfc
giannozz at democritos.it
Thu Mar 26 18:48:01 CET 2009
> 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
More information about the users