Electronic structure of FeCr2S4 and Fe0.5Cu0.5Cr2S4

Kurmaev Ernst; Postnikov Andrei; Palmer Helen M.; Greaves Colin; Bartkowski Stefan; Tsurkan Vladimir; Demeter M.; Hartmann D.; Neumann Manfred; Zatsepin Dmitry; Galakhov Vadim; Shamin Sergei; Trofimova V.

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KURMAEV, Ernst, POSTNIKOV, Andrei, PALMER, Helen M., GREAVES, Colin, BARTKOWSKI, Stefan, TSURKAN, Vladimir, DEMETER, M., HARTMANN, D., NEUMANN, Manfred, ZATSEPIN, Dmitry, GALAKHOV, Vadim, SHAMIN, Sergei, TROFIMOVA, V.. Electronic structure of FeCr2S4 and Fe0.5Cu0.5Cr2S4. In: Journal of Physics Condensed Matter, 2000, vol. 12, pp. 5411-5421. ISSN 0953-8984. DOI: https://doi.org/10.1088/0953-8984/12/25/306

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Journal of Physics Condensed Matter

Volumul 12 / 2000 / ISSN 0953-8984 /ISSNe 1361-648X

Electronic structure of FeCr2S4 and Fe0.5Cu0.5Cr2S4

DOI:https://doi.org/10.1088/0953-8984/12/25/306

Pag. 5411-5421

Kurmaev Ernst¹, Postnikov Andrei¹², Palmer Helen M.³, Greaves Colin³, Bartkowski Stefan², Tsurkan Vladimir⁴, Demeter M.², Hartmann D.², Neumann Manfred², Zatsepin Dmitry¹, Galakhov Vadim¹, Shamin Sergei¹, Trofimova V.¹

¹ Institute of Metal Physics RAS,
² Universitatea din Osnabrück,
³ School of Chemistry, University of Birmingham,
⁴ Institute of Applied Physics, Academy of Sciences of Moldova

Disponibil în IBN: 4 martie 2024

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A full study of the electronic structures of FeCr₂S₄ and Fe_0.5Cu_0.5Cr₂S₄ is reported based on x-ray photoelectron spectra (valence band and core levels), x-ray emission spectra (Fe Lα, Cu Lα, Cr Lα, S Kβ_1,3 and S L_2,3) and ab initio TB-LMTO band structure calculations. In the valence band of FeCr₂S₄, the Fe 3d states are found to be more localized than the Cr 3d states, which dominate at the Fermi level. In Fe_0.5Cu_0.5Cr₂S₄, the distribution of Cr 3d (Cr³⁺) states is unchanged and the Cu ions were found to be in the Cu⁺ state.

Cuvinte-cheie
Engineering controlled terms Band structure, electronic structure, Emission spectroscopy, Fermi level, mathematical models, X ray photoelectron spectroscopy Engineering uncontrolled terms Iron chromium sulfide, Iron copper chromium sulfide, Tight binding linear muffin tin orbitals method, Valence band, X ray emission spectra Engineering main heading Iron compounds