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The structural, electronic, and magnetic properties of the half-Heusler MTiSb (M = Fe, Co, Ni) compounds have been examined using the first-principles calculations with the full-potential linear augmented plane wave (FP-LAPW) method within the density functional theory. The electronic structures and magnetic properties of MTiSb (M = Fe, Co, Ni) are studied. It is found that the calculated lattice parameter is in good agreement with the theoretical values. Using the general gradient approximation (GGA), we observe that for the three compounds, the α phase is more stable than β and γ phases. CoTiSb is a semiconductor, NiTiSb is a metal, while the FeTiSb compound is a half-metallic, and the total magnetic moments are 0.00085, − 0.26074, and 0.99353 μ B, respectively, which is in agreement with the Slater-Pauling rule, Furthermore, the origin for the appearance of the half-metallic band gap in the FeTiSb compound was also discussed. [ABSTRACT FROM AUTHOR]

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 3 d transition metal (TM) atoms such as vanadium (V), chromium (Cr), and manganese (Mn) as ternary GaGa TMP 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 VP at ( x = 0.0625, 0.125, and 0.25) and Ga TMP (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 GaGaCrP and GaGaMnP 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 TMP, GaGaCrP, and GaGaMnP DMSs at low concentrations appear to be better candidates for spintronic applications. [ABSTRACT FROM AUTHOR]

First-principle calculations within the framework of density functional theory are employed to study the structural, electronic, and half-metallic ferromagnetic properties of In (TM)P (TM = Cr, Mn) at concentrations (x = 0.0625, 0.125, 0.25)of transition metal in zinc blende phase. The investigations of electronic and magnetic properties indicate that InTMP (TM = Cr, Mn) at x = 0.0625, 0.125, and 0.25 are half-metallic ferromagnets with 100 % magnetic spin polarization. On the one hand, the total magnetization is an integer Bohr magneton of 3 μ and 4 μ for InCrP and InMnP, respectively, which confirms the half-metallic feature of InTMP compounds. On the other hand, the densities of states of majority-spin states show that the large hybridization between 3p (P) and 3d (TM) partially filled states dominates the gap, which stabilizes the ferromagnetic state configuration associated with double-exchange mechanism. The band structures depict that half-metallic gap at x = 0.0625 is 0.404 eV for InCrP which is higher than 0.125 eV for InMnP. Therefore, the largest half-metallic gap in InCrP at low concentration x = 0.0625 reveals that Cr-doped InP seem to be a more potential candidate than that Mn-doped InP for spin injection applications in the field of spintronic devices. [ABSTRACT FROM AUTHOR]