Electronic structures of transition-metal mono-oxides in the self-interaction-corrected local-spin-density approximation

Abstract

The electronic structures of transition-metal mono-oxides are calculated using the self-interaction-corrected (SIC) local-spin-density approximation (LSDA). The LSDA-SIC has many solutions and various possible solutions are examined. It is shown that the total energies of these solutions are strongly affected by the choice of exchange-correlation energy functionals. Alternatively, if the solutions are chosen so that all orbitals are localized as Wannier functions, the energy gaps are overestimated by 1.5–3 eV. However, in these solutions, the relative positions of occupied transition-metal d bands and oxygen p bands are consistent with the analysis of photoemission spectroscopy by the cluster configuration interaction theory.