Электронная структура кристаллов Be-IV-P-=SUB=-2-=/SUB=- с решеткой халькопирита

Abstract

A group of crystalline compounds of the type Be-IV-P2, (IV = C, Si, Ge, Sn) with a chalcopyrite structure has been studied using the density functional theory methods. The equilibrium parameters of the crystal lattice, band structures, spectra of total and partial densities of states, maps of the charge distribution of valence electrons, tensors of dielectric constant and effective charges, and optical absorption spectra are calculated and obtained.