Hybrid functional electronic structure of PbPdO2, a small-gap semiconductor

摘要: PbPdO2, a ternary compound containing the lone pair active ion Pb2+ and square planar d8 Pd2+ ion, has attracted recent interest because of suggestion that its electronic structure, calculated within density functional theory using either local or generalized gradient approximation, displays zero-gap behavior. In light potential ease doping magnetic ions in this it been suggested introduction spin, conjunction with zero band gap, can result unusual ground states magnetotransport. It is known most structure calculations do not properly obtain gap even for simple oxide PdO, instead metal semiconductor. Here we present employing screened hybrid which correctly PdO. When employed to calculate state again obtained, consistent both experimental data on compound, as well consideration valence metal–oxygen connectivity crystal structure. We also comparisons absolute positions (relative vacuum level) conduction minima maxima α-PbO, PdO suggest p-type PbPdO2 observed nominally pure materials.