The self-consistent electronic spectrum of the layer crystal TiS2

Abstract

The self-consistent OPW method has been applied to investigate the electronic spectrum of the ideal 1T phase of TiS₂. Both valence and core state energies are presented. Bonding properties are discussed in terms of the self-consistent charge densities. Exchange-correlation effects and crystal parameter refinements are shown to have a minor influence on the optical gap of about 1 eV. It is concluded that the electronic properties of real TiS₂ crystals in the neighbourhood of the Fermi level do not seem to be determined by properties of the 1T phase alone.