A DFT Study of the Effect of Natural Impurities on the Electronic Structure of Sphalerite

Abstract

The electronic and reaction properties of natural sphalerite containing seven typical kinds of impurities is studied by the density-functional theory (DFT). Mn and Ga impurities result in the Mulliken charge of the Zn atom reduced and consequently might decrease the ionicity of sphalerite; while Fe, Cd, In, Ge and Tl impurities lead to the increase in the Mulliken charge of the Zn atom. The frontier orbital calculations show that Mn impurities might lead to the over-oxidization of sphalerite, which may cause the further oxidation of lead xanthate, and thus are unfavorable for the flotation of sphalerite.