First-Principles Calculations of Electronic and Magnetic Properties in Ferromagnetic MnSeS, MnSeTe, and MnSePo Ternary Systems

In this paper, we present theoretical investigations of electronic and magnetic properties of the ordered cubic ferromagnetic MnSexS1 −x, MnSexTe1 −x, and MnSexPo1 −x for x = 0.25, 0.50, and 0.75 using the full-potential linearized augmented plane wave method. Regarding structural properties, we found that the lattice parameters of MnSeS, MnSeTe, and MnSePo alloys follow Vegard’s law. Results show that MnSexTe1 −x exhibits a half-metallic behaviour for all Mn concentrations, while MnSeS is half-metallic only for x = 0.5 and 0.75, and MnSePo is half-metallic only for x = 0.25. Moreover, a total magnetic moment of 5 µB is found for all alloys where the half-metallic phase is present. The total magnetic moment is found to be independent of composition and it is mainly due to the Mn atom.