Electronic structure and X-ray spectra of transition metal sulfides NiS,CuS, and ZnS |
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| Authors: | N S Pavlov V A Galkin I A Nekrasov and E Z Kurmaev |
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| Institution: | 1.Ural State University,Yekaterinburg,Russia;2.Institute of Electrophysics, Ural Branch,Russian Academy of Sciences,Yekaterinburg,Russia;3.Institute for Metal Physics, Ural Branch,Russian Academy of Sciences,Yekaterinburg,Russia |
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| Abstract: | A numerical electronic band structure calculations for sulfides NiS, CuS, and ZnS are carried out. Using the results a detailed
analysis of a valence states is performed; obtained partial densities of states are compared with X-ray SL
2,3 and $
SK_{\beta _{1,3} }
$
SK_{\beta _{1,3} }
-emission spectra. We showed that spectrum lineshape depends on hybridization strength between various Me(3d)-orbitals and 3p-states of sulfur. The hybridization strength and the symmetry of hybrid Me(3d)-orbitals are defined by crystal lattice structure. Finally a well splitted in energy bonding and antibonding states Me(3d)-S(3p) appear while weakly hybridized Me(3d)-states mainly contribute to spectra intensity in the energy between them. A good agreement between the theoretical and the
experimental spectra of valence band for considered sulfides is obtained. |
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| Keywords: | |
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