DFT study of the occurrence state of In and the correlation of In and Fe in sphalerite

Indium (In) is commonly found in sphalerite. It is proposed that the increase in In content may be directly dependent on the total iron (Fe) content in sphalerite; however, there is still a lack of theoretical evidence. Using density functional theory (DFT) calculations, the occurrence and relationship of In and Fe in sphalerite and their effects on the crystal structure and electronic structure of sphalerite were studied. The calculation results show that In can incorporate into sphalerite crystal by substituting Zn. Moreover, the presence of Fe-impurity is conducive to incorporating In into the sphalerite crystal, and with the increase of Fe content, In is easier to get into the sphalerite crystal. The presence of Fe is also beneficial for the formation of the In-S bonds in sphalerite, and the crystal structure becomes more stable in the presence of Fe. Band structure calculations suggest that the impurity levels located in the band gap are mainly contributed by the In 5s and Fe 3d orbitals. Spin-polarized calculation suggests that In-Fe sphalerite has half-metallic ferromagnetic property, and the spin density is mainly contributed by the Fe 3d orbital.

Automated summary

This study investigates the occurrence and relationship of indium (In) and iron (Fe) in sphalerite, as well as their effects on the crystal and electronic structure of sphalerite using density functional theory (DFT) calculations. The results show that In can be incorporated into sphalerite by substituting Zn, and the presence of Fe promotes this incorporation. The presence of Fe also enhances the formation of In-S bonds in sphalerite and leads to a more stable crystal structure. The band structure calculations reveal that the impurity levels in the band gap are mainly contributed by the In 5s and Fe 3d orbitals. Spin-polarized calculations suggest that In-Fe sphalerite exhibits a half-metallic ferromagnetic property.