Energy band structure of K2SeO4 single crystals

Abstract
The energy band structure and electronic properties of K2SeO4 single crystals (space group D) are presented. The ab initio LCAO method is used. The corresponding calculational technique is described briefly. Anaytical expressions for the overlapping matrix elements are obtained. Results are reported for the valence and conduction band energies and densities of states. In terms of these, a consistent explanation of the experimental measurements on K2SeO4 single crystals is obtained.