Study of the electronic structure and spectral features of TiS2,ZrS2 and HfS2 by the Xα discrete variational method |
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Authors: | S.P. Friedman V.P. Zhukov V.A. Gubanov |
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Affiliation: | Institute of Chemistry, Urals Science Center, Sverdlovsk, USSR |
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Abstract: | In order to study the electronic structure of TiS2, ZrS2 and HfS2, selfconsistent charge Xα discrete variational calculations of clusters MeS68- (Me = Ti, Zr, Hf) have been performed. The results obtained are consistent with band structure calculations. The covalency of the chemical bonding is shown to increase in the series TiS2-ZrS2-HfS2, which corresponds to the atomization energy in the series. The results are applied in the interpretation of X-ray emission, photoelectron and optical spectra. |
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