ELECTRONIC-STRUCTURE OF BETA-PBO2 AND ITS RELATION WITH BAPBO3

Self-consistent calculations of the electronic structure of beta-PbO2, using the augmented-spherical-wave method and the ab initio pseudopot ential method, are presented. The band structure consists of a set of nonbonding oxygen 2p bands and a very broad band, formed by strong hyb ridization of Pb 6s and O 2p orbitals. The calculations indicate that beta-PbO2 is a semimetal, with holes of O 2p character and electrons o f mixed Pb 6s-O 2p character. The relation with the electronic structu re and the properties of BaPb1-xBixO3 is discussed.