Electron Structure of Be–IV–P2 Crystals with a Chalcopyrite Lattice

Abstract

A group of Be–IV–P2 crystalline compounds (IV = C, Si, Ge, Sn) with a chalcopyrite structure was studied the methods of density functional theory (DFT). Equilibrium crystal lattice parameters, energy band structures, spectra of total and partial density of states (DOS), charge distribution maps of valence electrons, tensors of dielectric permittivity and effective charges, and optical absorption spectra were calculated and measured.