Electronic Structure of CO2 and CS2 Crystals

Abstract

Density functional theory methods are used to study diamond-like crystals CO₂ and CS₂ with defect chalcopyrite structure (β-SiO₂). Equilibrium crystal lattice parameters are determined, energy band spectra are calculated for these crystals and for their cation (C) and anion (O, S) sublattices. The formation of chemical bonding in the crystals is studied by analysing total and partial densities of states and distribution maps of differential and deformation charge densities of valence electrons.