A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS2
Ruth Martínez-Casado1, Vincent H-Y Chen2, Giuseppe Mallia3
1Departamento de Fisica Teórica de la Materia Condensada, Universidad Autónoma de Madrid, ES-28049 Madrid, Spain.
Abstract:
The geometric, electronic, and magnetic properties of bulk chalcopyrite CuFeS2 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 CuFeS2 is analyzed in detail and compared to those computed for chalcocite (CuS2) and greigite (Fe3S4). In particular, the behavior of the 3d electrons of Fe(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.
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