SIMULATION OF ELECTRONIC STRUCTURES OF Hg–IV–V2 COMPOUNDS

Abstract: Isoelectronic series of Hg–IV–V2 (IV = C, Si, Ge, Sn; V = N, P, As, Sb) crystals with chalcopyrite lattice are studied and their crystal structure parameters are determined using density functional theory. The energy band spectra and deformation density maps of valence electrons are first obtained and serial dependences are revealed for the first time in the generalized gradient approximation (GGA) using the CRYSTAL code. © 2020, Pleiades Publishing, Ltd.