Electronic Structure and Optical Properties of the Isoelectronic Series of Si–AlP–MgS–NaCl Crystals

Abstract

Bands, densities of states, and optical properties of crystals of the isoelectronic series Si, AlP, MgS, and NaCl were calculated. The influence of the chemical bond ionicity on the electronic structure and optical properties of the crystals was established. In particular, the distribution of partial densities of states during the formation of several upper valence bands and several lower conduction bands, the structure of theoretical ε₂ spectra, the nature of their main maxima and steps, and the localization of transitions in the Brillouin zone were studied.