Magneto-electronic properties of new diluted magnetic semiconductor Mn-doped LiCaP

The electronic structures, band structures and densities of states, as well as half-metallic of pure LiCaP, Mn-doped LiCaP and Mn-doped LiCaP with excess and deficiency of Li are geometrically optimized and calculated by using the first principle density functional theory based on the full potential linearized augmented plane wave method. Results show that in the systems of Li_{1 ± y} (Ca_1-x Mn_x) P (x = 0.125, y = 0.125), 100% spin injectors is revealed. The materials exhibit half metallic with steady and larger magnetic moment, which can be attributed to the deep level impurity band formed by Mn doping. Excess of Li could improve the conductivity of the material, and deficiency of Li could enhance the Curie temperature (T_c), which indicates that the magnetic and electrical properties of diluted magnetic semiconductor may be regulated by Mn doping and Li stoichiometry respectively. (authors)