Investigation of the PbMoO4 electronic structure formation using the software package “SCPPBAND”

Abstract

The self consistent band structure of the PbMoO4 crystal, having sheelite-type complicated multi-atomic cell was calculated using the “ab initio” pseudopotential approach. Besides that the energetic structure of the MoO42-cluster was calculated using the self-consistent scattered wave method. The results of these calculations were used to investigate the role of the claster in formation of the electronic bands of the PbMoO4 crystal.