Electronic and magnetic properties of hexagonal ZnSeS solid solutions modified by Cr impurity and the anion concentration

The spin-polarized electronic energy spectra of the ZnSeS solid solution were obtained based on calculations for the supercell containing 64 atoms. The electronic properties of the materials based on the two supercells, namely Zn31Cr1Se8S24 and Zn31Cr1Se24S8, were calculated, where Cr replaces the Zn atom. The calculation results reveal that the both materials are semiconductors for the spin down electronic states. For the opposite spin momentum of electrons both materials show the matallic states. For both materials, a significant effect of the substitutional Cr impurity on their electronic and magnetic properties has been established. Both materials investigated here are semimetals, so they are promising materials for spin electronics.