A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS2

Ruth Martínez-Casado; Vincent H-Y Chen; Giuseppe Mallia; Nicholas M Harrison

doi:10.1063/1.4947080

A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS2

J Chem Phys. 2016 May 14;144(18):184702. doi: 10.1063/1.4947080.

Authors

Ruth Martínez-Casado¹, Vincent H-Y Chen², Giuseppe Mallia³, Nicholas M Harrison³

Affiliations

¹ Departamento de Fisica Teórica de la Materia Condensada, Universidad Autónoma de Madrid, ES-28049 Madrid, Spain.
² Department of Physics, Imperial College London, South Kensington, London SW7 2AZ, United Kingdom.
³ Thomas Young Centre, Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ, United Kingdom.

PMID: 27179495
DOI: 10.1063/1.4947080

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.