First-Principles Calculation of Electronic Structure of the Cu–Doped Pyrite FeS2
Structure stability and electronic properties of Cu-doped FeS2 were studied using the first principle calculations based on plane wave pseudo-potential theory. The calculated results revealed that the band-gap Eg of Cu-doped FeS2 was 0.47 eV. The valence band of the density of state (DOS) was mostly due to the Cu 3d and S p orbitals. The bottom part of conduction band was mostly due to the Fe 3d orbitals. The calculated covalent character of the Fe–S bonds gave large delocalization of the spin resulting in smaller values. The Cu, Fe and S had the spin compensated leading to configuration s0.47 p0.61d9.78, Fe s0.27p0.58d7.03, S s1.83p4.23, respectively. The tetrahedral environment of the Fe and Cu and the relatively weak field of the S2− ligand were consistent to the Fe3+ and Cu+.
Zhengyi Jiang, Xianghua Liu, Sihai Jiao and Jingtao Han
J. L. Fan and S. K. Lu, "First-Principles Calculation of Electronic Structure of the Cu–Doped Pyrite FeS2", Advanced Materials Research, Vols. 652-654, pp. 590-593, 2013