Electronic structure of VS

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.