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

► Lattice constants of Hg1−xMnxTe exhibit Vegard's law perfectly. ► Spin-up Mn 3d bands are occupied and mixed with Te 5p bands. ► Exchange coupling constants N0α and N0β are reported. ► Applications of Hg1−xMnxTe as an infrared device are discussed.