Journal
PHYSICS OF THE SOLID STATE
Volume 51, Issue 11, Pages 2207-2210Publisher
MAIK NAUKA/INTERPERIODICA/SPRINGER
DOI: 10.1134/S1063783409110018
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Funding
- President of Russian Federation [NSh-1929.2008.2, MK-614.2009.2]
- Russian Foundation for Basic Research [08-02-00148, 08-02-00021, 08-02-00712]
- UB RAS
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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) -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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