The spin-polarized electronic and magnetic properties of zinc selenide heavy doped with chromium

Atthe first stage, the structureof theZnSe crystal doped with chromium atoms (ZnCrSe)has been found by optimization procedure. At the second stage, the electronic properties of this material have been evaluated within the two approaches. The exchange-correlation functionals used here are based on the generalized gradient approximation (GGA) and the hybrid functional PBE0. The GGA approach provides the metallic state for electrons with the spin up, and for opposite spin orientation the material ZnCrSe bahaves as semiconductor, with the band gap of 2.48 eV. The hybrid functional approach also gives a gapless state for a spin up electron states, and for a spin down it provides the forbidden gap value of 2.39 eV. The magnetic moment of the unit cell, found with the two functionals, is the same and equals to 4 Bμ(Bohr magnetons). So, the calculations with the two exchange-correlation functionals provide the prediction of half-metallic properties of the ZnCrSe material, which is an interesting candidate for spintronic applications.