Effect of the Two Distinct Bi on the Electronic Structure of BaBiO3

The band-structure of BaBiO3 has been calculated by using LMTO-ASA method to a supercell, in which the breathing-mode displacements of oxygen atoms and two oxidation states of Bi were considered. The results indicate that BaBiO3 is a semiconductor with a gap of 1.5 eV, which, unlike previous calculations, is essentially consistent with experiments.