First-principles calculation on dilute magnetic alloys in zinc blend crystal structure

Ab-initio calculations are performed to investigate the structural, electronic and magnetic properties of spin-polarized diluted magnetic alloys in zinc blende structure. The first-principles study is carried out on Mn doped III–V semiconductors. The calculated band structures, electronic properties and magnetic properties of Ga1−xMnxX (X=P, As) compounds reveal that Ga0.75Mn0.25P is half metallic turned to be metallic with increasing x to 0.5 and 0.75, whereas substitute P by As cause to maintain the half-metallicity nature in both of Ga0.75Mn0.25As and Ga0.5Mn0.5As and tune Ga0.25Mn0.75As to be metallic.Calculated total magnetic moments and the robustness of half-metallicity of Ga0.75Mn0.25P, Ga0.75Mn0.25As and Ga0.5Mn0.5As with respect to the variation in lattice parameters are also discussed. The predicted theoretical evidence shows that some Mn-doped III–V semiconductors can be effectively used in spintronic devices.