Elementary energy bands in the band structure of the narrow-band-gap semiconductor CdSb

Abstract

Based upon the example of a narrow band gap covalent CdSb crystal $({D}_{2h}^{16})$, it is shown that a spatial electron density distribution in the unit cell is related to the Zak's elementary energy bands creating the valence band and to the corresponding Wyckoff positions. A role of particular electronic states in the creation of the elementary energy bands was analyzed by conducting ab initio band structure calculations of CdSb. The investigations of the topology of the elementrary energy bands allows one to predict the nature of chemical bondings in rhombic crystals.