A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS{sub 2}

Journal Article · Sat May 14 04:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4947080· OSTI ID:22657994

Martínez-Casado, Ruth ^[1]; Mallia, Giuseppe; Harrison, Nicholas M. ^[2]

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1. Departamento de Fisica Teórica de la Materia Condensada, Universidad Autónoma de Madrid, ES-28049 Madrid (Spain)
2. Thomas Young Centre, Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ (United Kingdom)

The geometric, electronic, and magnetic properties of bulk chalcopyrite CuFeS{sub 2} have been investigated using hybrid-exchange density functional theory calculations. The results are compared with available theoretical and experimental data. The theoretical description of the bonding and electronic structure in CuFeS{sub 2} is analyzed in detail and compared to those computed for chalcocite (CuS{sub 2}) and greigite (Fe{sub 3}S{sub 4}). In particular, the behavior of the 3d electrons of Fe{sup 3+} is discussed in terms of the Hubbard-Anderson model in the strongly correlated regime and found to be similarly described in both materials by an on-site Coulomb repulsion (U) of ∼8.9 eV and a transfer integral (t) of ∼0.3 eV.

• OSTI ID: 22657994
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 18 Vol. 144; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
BONDING
CHALCOPYRITE
COPPER SULFIDES
COULOMB FIELD
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
EXPERIMENTAL DATA
IRON IONS
MAGNETIC PROPERTIES