First principle electronic structure calculations of ternary alloys Hg1-xMnxTe in zinc-blende structure

We have investigated the structural, electronic, magnetic and optical properties of Hg1-xMnxTe in the zinc-blende phase for 0 <= x <= 1. The calculations were performed by using the full potential linearized augmented plane wave plus local orbitals method within the framework of the density functional theory. The lattice constants of Hg1-xMnxTe at different Mn concentrations exhibit Vegard's law perfectly. For spin-up channel the Mn 3d bands are occupied and mixed with the Te 5p bands whereas for spin-down channel the Mn 3d bands are unoccupied. The values of the p-d exchange splitting energy, Delta(x)(pd) as produced by the Mn 3d states are given. The contribution of the valence band and the conduction band in the process of exchange and splitting is described by the exchange coupling constants N-0 alpha and N-0 beta. Due to p-d hybridization the magnetic moment of the Mn atom reduces, which results in small local magnetic moments on the non-magnetic Hg and Te sites. The potential applications of Hg1-xMnxTe in infrared device have been discussed on the basis of its optical properties. (C) 2012 Elsevier B.V. All rights reserved.