Band structure of group IVA transition-metal dichalcogenides

A systematic study of the electronic properties of the layered group IVA transition-metal dichalcogenides TiS₂,, TiSe₂, ZrS₂ ZrSe₂ has been performed using the ab initio fully self-consistent symmetrised OPW method according to the local density formalism (X_alpha exchange correlation). Core states, energy bands and valence densities of states are presented. The valence eigenstates are analysed in terms of Slater-Koster LCAO interpolation models. A general discussion of properties and trends in the family of group IVA transition-metal dichalcogenides also includes HfS₂ and HfSe₂.