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

Abstract We have investigated the structural, electronic, magnetic and optical properties of Hg 1 −x Mn x Te 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 Hg 1 −x Mn x Te at different Mn concentrations exhibit Vegard's law perfectly. For spin-up channel the Mn 3 d bands are occupied and mixed with the Te 5 p bands whereas for spin-down channel the Mn 3 d bands are unoccupied. The values of the p–d exchange splitting energy, ∆ x ( pd ) as produced by the Mn 3 d 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 α and N 0 β . 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 Hg 1− x Mn x Te in infrared device have been discussed on the basis of its optical properties.