Abstract
We apply to transition metal monoxides the self-interaction corrected
(SIC) local spin density (LSD) approximation, implemented locally in the
multiple scattering theory within the Korringa-Kohn-Rostoker (KKR) band structure
method. The calculated electronic structure and in particular magnetic moments and
energy gaps are discussed in reference to the earlier SIC results obtained within the
LMTO-ASA band structure method, involving transformations between Bloch and
Wannier representations to solve the eigenvalue problem and calculate the SIC charge
and potential. Since the KKR can be easily extended to treat disordered alloys, by
invoking the coherent potential approximation (CPA), in this paper we compare the
CPA approach and supercell calculations to study the electronic structure of NiO with
cation vacancies.