ELECTRONIC STRUCTURE OF PNICTIDES HgCX 2

Abstract: Density functional theory in the generalized gradient approximation is used to study the influence of carbon sublattice on the energy band structure and chemical bonding in the isoelectronic series of HgCN2, HgCP2, HgCAs2, HgCSb2 crystals with chalcopyrite structure. The changes in the energy band spectra and valence-electron deformation density maps are studied depending on the varying role of carbon in the C–X bonding. © 2020, Pleiades Publishing, Ltd.