The band structures of some transition metal dichalcogenides. II. Group IVA; octahedral coordination

For pt. I see ibid., vol. 5, 738 (1972). The band structures of some group IVA dichalcogenides-ZrS 2 , ZrSe 2 , HfS 2 , HfSe 2 -are calculated using a semiempirical tight binding method. A symmetry analysis of the crystal structure is given together with the selection rules for optical transitions. The experimental properties of the materials are reviewed and certain features in the optical transmission spectra are used to fix the values of three parameters used in the calculation. The joint density of states function is computed and the results of this and the band structure calculations are discussed.