Title: Electronic structure of 3d pyrite- and marcasite-type sulphides
Abstract:Electronic structure calculations are reported for the 3d pyrite-type sulphides Fes2, CoS2, NiS2, CuS2 and ZnS2, and for marcasite-type FeS2. The energy bands are compared with the experimental data a...Electronic structure calculations are reported for the 3d pyrite-type sulphides Fes2, CoS2, NiS2, CuS2 and ZnS2, and for marcasite-type FeS2. The energy bands are compared with the experimental data available. FeS2 is calculated to be a semiconductor, with an indirect gap of 0.7 eV (pyrite) or 0.4 eV (marcasite) separating filled t2g and empty eg sub-bands. In ZnS2 the d band falls below the main, fully occupied S p bands to give a semiconducting gap approximately=2 eV to the lowest metal s and S2 p sigma * bands. The intermediate compounds CoS2, NiS2 and CuS2, within the present limitations of delocalised electrons and paramagnetic exchange potentials, are found to be metals; in these the d states move steadily down through the S p bands. Sulphur s and p valence bands extend through energy ranges 11-19 eV and 2-9 eV respectively below the Fermi level, in good agreement with photoelectron spectra.Read More
Publication Year: 1982
Publication Date: 1982-10-30
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 175
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