First-principles investigation of electronic structure and derived structural and magnetic properties of HgTe alloyed with Mn transition metal

Abstract

Full potential linearized augmented plane wave calculations for the entire range of alloy concentrations of cubic Hg1-xMnxTe are reported. The electronic exchange-correlation potential has been treated using the generalized gradient approximation (GGA). For high accuracy of band-gap energies, we used also the modified Becke-Johnson exchange potential with the GGA. Our results are generally in reasonably good accord with data available from the literature. It is found that the lattice parameter of the material system of interest violates Vegard's law. By alloying HgTe with various concentrations of Mn transition metal, Hg1-xMnxTe becomes less compressible and the total magnetic moment becomes more important. The analyses of the electronic structure and density of states showed that the alloy system in question exhibits a semiconducting character. The chemical trends of the material under investigation are examined and discussed from an aspect of electronic charge densities. The information obtained in the present study could become good guidance for use of this alloy system in various device applications, e.g., in photoconductive detector applications.