An investigation was made of the validity of the Makov–Payne correction, when applied to super-cell calculations for charged defects, by comparing the results of super-cell calculations with those obtained by using a Green’s function approach. For several defects in 3C–SiC, the observed energy differences between both calculations were not bridged by the Makov–Payne corrections. Whereas a correction proportional to the defect charge squared was predicted, the observed differences between super-cell and Green’s function approaches depended almost linearly on the charge.

Charge Corrections for Super-Cell Calculations of Defects in Semiconductors. U.Gerstmann, P.Deák, R.Rurali, B.Aradi, T.Frauenheim, H.Overhof: Physica B, 2003, 340-342, 190-4