Study of the electronic structures of Ni-group metal ditellurides: NiTe₂, PdTe₂and PtTe₂by the self-consistent LMTO-ASA method

The self-consistent band structures and the density-of-states functions of Ni-group metal ditellurides (NiTe2, PdTe2 and PtTe2) have been calculated using the LMTO-ASA method. The results indicate that all three compounds are metals with a complex Fermi surface and a relatively large electron density of states at the Fermi level. They also show that d orbitals of the metal atoms are strongly hybridised with the 5p orbitals of tellurium atoms forming mainly covalent bonds. The calculated electron band structures are discussed in terms of atomic orbital binding energies and the local coordination of metal atoms as well as the effect of any charge transfer. A detailed comparison of the results with previously measured photo-emission spectra and dHvA measurements show that there is a substantial agreement between the calculated band structures and the experimental data. It is also found that such an agreement is achieved only after self-consistency in the calculations has been reached.