Half-Metallic Ferromagnetic Property Related to Spintronic Applications in 3d (V, Cr, and Mn)-Doped GaP DMSs

Using the full-potential linearized augmented plane-wave method of first-principles calculations of density functional theory, we have performed a systematic investigations on the structural, electronic, and magnetic properties related to the spintronic applications for gallium phosphide GaP doped with 3d transition metal (TM) atoms such as vanadium (V), chromium (Cr), and manganese (Mn) as ternary GaGa−xTMxP diluted magnetic semiconductors (DMSs) in zinc-blende phase at concentrations x = 0.0625, 0.125, and 0.25. The analysis of electronic and magnetic properties with various concentrations (x) of TM revealed that GaGa−xVxP at (x = 0.0625, 0.125, and 0.25) and Ga−xTMxP (TM = Cr and Mn) at (x = 0.0625 and 0.125) are half-metallic ferromagnets (HMF) with spin polarization of 100 %. The HMF character destroyed for GaGa−xCrxP and GaGa−xMnxP at higher concentration x = 0.25 of Cr and Mn. The half-metallic gap increases with decreasing in concentration of impurity, and therefore, the GaGa−xTMxP, GaGa−xCrxP, and GaGa−xMnxP DMSs at low concentrations appear to be better candidates for spintronic applications.