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

作者：Martinez Casado Ruth; Chen Vincent H Y^*; Mallia Giuseppe; Harrison Nicholas M

来源：Journal of Chemical Physics, 2016, 144(18): 184702.

DOI：10.1063/1.4947080

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 Fe3+ 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 similar to 8.9 eV and a transfer integral (t) of similar to 0.3 eV. Published by AIP Publishing.

• 出版日期2016-5-14