Valence density of states of group IVA transition-metal dichalcogenides

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Abstract
The valence densities of states (VDOS) of the IVA transition-metal dichalcogenides ZrS2, ZrSe2, TiS2 and TiSe2 are calculated using the Gilat-Raubenheimer method (1966) and analysed in detail. VDOS based on quadratic Lagrangian interpolation (QLI) of the energies evaluated in the final self-consistent symmetrised OPW (SCSOPW) potential at 131 symmetry independent k points are found to show close resemblance to XPS measurements and recent LCAO VDOS. Using an analysis based on the division of the SCSOPW QLI VDOS into partial VDOS from individual bands the authors find that four pairs of valence bands (1-2, 3-4, 5-6 and 7-8) give rise to four main peaks of SCSOPW QLI VDOS. A similar analysis shows that the use of the Slater-Koster interpolation caused some artificial deep valleys into the earlier SCSOPW LCAO VDOS. The methods used to calculate SCSOPW QLI VDOS and SCSOPW LCAO VDOS are also described.