Band structure of group IVA transition-metal dichalcogenides

A systematic study of the electronic properties of the layered group IVA transition-metal dichalcogenides TiS 2 ,, TiSe 2 , ZrS 2 ZrSe 2 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 HfS 2 and HfSe 2 .