ELECTRONIC-STRUCTURES OF TRANSITION-METAL MONO-OXIDES IN THE SELF-INTERACTION-CORRECTED LOCAL-SPIN-DENSITY APPROXIMATION

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. © 1995 The American Physical Society.