Electronic structure of VS

Abstract

Energy bands, density of states, Fermi surfaces, and wavefunction populations are calculated for VS in the hexagonal phase. Purely metallic, mixed metal‐nonmetal, and purely nonmetallic bands are observed. The Fermi level intersects the almost pure vanadium 3d bands so the compound should exhibit electrical conductivity like typical d band metals. The vanadium s and p and sulfur p bands are hybridized and lie well below the Fermi energy, and they give rise to the strong covalent bonds and the nonmetallic mechanical properties of the compound.