First-principles study of the electronic structure of NaTaO3

The electronic structure of cubic NaTaO3 is reported. The full potential linearized augmented plane wave method is used and exchange-correlation effects are treated by the generalized gradient approximation. In order to understand the interaction between atoms, the density of states, band structure, and charge density distribution were calculated. From the density of states analysis, we conclude that there is significant hybridization between Ta d states and O p states. This is consistent with the analysis of the band structure and the charge density distribution. There are two kinds of electronic interactions in the crystal. The interaction between Ta and O is covalent, and the interaction between the Na and TaO3 is ionic.