Study of electronic and magnetic properties of binary zinc sulfide and ternary manganese- and iron-substituted alloys

A series of first principles calculations have been carried out to investigate magnetic and electronic properties of zinc manganese sulfide ZnMnS for three different manganese concentrations and for zinc iron sulfide ZnFeS. The electronic structures and properties of ZnMnS and ZnFeS were calculated by the local spin density approximation method based on density functional theory. The electronic-state densities in ZnFeS show that the density of states near Fermi energy level is mainly derived from the orbital (d) of the transition metal. Moreover, ZnMnS for a concentration of 6.25% and 12.5% behaves as a semiconductor and has a weak ferromagnetic behavior for a concentration of 18.75%. Consequently, ZnMnS is unsuitable for spintronics. In contrast, ZnFeS is half-metallic and ferromagnetic for low concentration of Fe, so it is a promising candidate for applications in spintronics.