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. P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
