Elementary energy bands inab initiocalculations of theYAlO3and SbSI crystal band structure

Abstract

The local density approximation has been implemented to determine the band structure of orthorhombic crystals ${\mathrm{YAlO}}_{3}$ (YAP) and SbSI. The topology of the valence band structures was analyzed. It has been demonstrated that Zak's elementary energy bands in the band structure are distinguishable on the basis of the empty-lattice approximation. The calculated electron density distribution of YAP and SbSI crystals is related to particular Wyckoff positions. Moreover, there is a direct correspondence between the obtained elementary energy bands and the aforementioned Wyckoff positions characterized by electron density distribution.