The effect of composition changes on the structure and electronic properties of jamesonite: a DFT study

Models of jamesonite with different compositions were built by different amounts of Sb or Pb substitution at Fe sites, and their structures and electronic properties were studied using the DFT method. The structure and properties of jamesonite significantly changed after Sb or Pb substitution. The lengths of the Sb–S and Pb–S bonds are larger than those of the corresponding Fe–S bonds of pure jamesonite, and the polarization of iron atoms adjacent to substitute atoms is weakened. After one Sb atom substitution, the S atoms bonded to Sb (substitution atom) gain more charges than those before Sb substitution. The Sb atom has more positive charges than the corresponding Fe atom before Sb substitution. For one Pb substitution system, the electrons transfer from the substituted Pb to adjacent S atoms, and the larger negative charge of the S atoms causes a slightly stronger Pb–S bond. With increasing Sb or Pb content, the electronic structural changes of the adjacent atoms are similar to those of one Sb or Pb substitution. However, the increase of 4-coordination Sb or 4-coordination Pb with the decrease of Fe atom changes the electronic structure of jamesonite, which will change its flotation performance.