Structural, electronic and magnetic properties of Ti-doped MgSe diluted magnetic semiconductor compound

The structural, electronic and magnetic properties of Ti-doped MgSe compound at various dopant concentrations (6%, 12.5% and 25%) have been investigated using full potential linearized augmented plane wave (FPLAPW) method based on density functional theory (DFT) as implemented in WIEN2k code. Our results show that Ti-doping introduces the half-metallicity with 100% spin polarization at Fermi level (EF) in MgSe. The half-metallic gaps (EHM) of 1.78 eV, 1.74 eV and 1.66 eV were observed for 6%, 12.5% and 25% Ti-doping in MgSe, respectively. Coexisting of band gap and magnetism in Ti-doped MgSe makes it a promising candidate for spintronic applications.