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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]

We investigate the structural, electronic, and magnetic properties of (M = Fe, Mn)-based zinc blende diluted magnetic semiconductors (DMS) (Al, Ga, In)MN for ( x=0.0625,0.125,0.25), using first-principles calculations with the full-potential linearized augmented plane waves (FP-LAPW) method within the density functional theory and local spin-density approximation. The analysis of electronic structures and magnetic properties show that (Al, Ga, In)FeN at ( x=0.0625,0.125,0.25) are magnetic insulators, and InMnN at ( x=0.0625,0.125) are metallic in nature. On the other hand the (Al, Ga)MnN at ( x=0.0625,0.125,0.25) and InMnN are half-metallic ferromagnets with magnetic spin polarization of 100 %, where the ferromagnetic ground states result from a double-exchange mechanism, and these compounds are predicted to be good candidates for spintronic applications. [ABSTRACT FROM AUTHOR]

The structural, electronic and magnetic properties of beryllium chalcogenides such as BeS, BeSe and BeTe doped with magnetic vanadium (V) impurity as ternary Be 1− x V x Z (Z = S, Se and Te) compounds in zinc blende phase have been performed at concentration x = 0.25, by employing first-principles calculations of full-potential linearized augmented plane-wave method within the framework of density functional theory. The electronic structures of Be 0.75 V 0.25 Z (Z = S, Se and Te) compounds revealed a half-metallic ferromagnetic character with 100% spin polarized that emerges this behavior results from the band gap of minority spin and metallic nature of majority spin due to a strong hybridization between 3 d (V) and p (S, Se and Te) states dominating at Fermi level. According to the results of magnetic properties calculations, the total magnetic moments of Be 0.75 V 0.25 Z (Z = S, Se and Te) are integers Bohr magneton of 3 μ B that confirms the half-metallic behavior of these compounds. Therefore, the Be 0.75 V 0.25 Z (Z = S, Se and Te) compounds seem to be potential candidates to explore half-metallic ferromagnetism property for near future applications in spintronics. [ABSTRACT FROM AUTHOR]