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The first-principle calculations of density functional theory were used to study the structural, electronic, magnetic, mechanic, and half-metallic behavior of Y2MnZ (Z = Al, Ga, In) within the spin generalized gradient approximation. These compounds can be experimentally synthesized due to their negative values of the calculated formation energies. Our calculations indicate that they are more stable in Cu2MnAl-type structure. The Hg2CuTi-type structure displays half-metallic characteristic with 100% spin polarization at the Fermi level. The value of calculated magnetic moment has an integer value of 2μB for Y2MnZ (Z = Al, Ga, In) in the Hg2CuTi-type structure which well matches with magnetic moments predicted from Slater–Pauling rule. Therefore, the Y2MnZ (Z = Al, Ga, In) in the Hg2CuTi-type structure is predicted to be a candidate for possible spintronics applications. [ABSTRACT FROM AUTHOR]

First-principles density functional theory (DFT) calculations with the generalized gradient approximation (GGA) have been performed to investigate electronic band structures and magnetic and half-metallic characteristic of TiCoAlSn ( x = 0, 0.25, 0.50, 0.75, 1). The optimized equilibrium lattice constants were found to be equal to 6.08 and 6.37 Å for TiCoAl and TiCoSn, respectively. These ternary Heusler compounds are found to be a complete half-metal with a total magnetic moment of 2 and 3 μ , respectively, which is in good compliance with the Slater-Pauling rule, M = Z − 18. The spin-polarized band structures and density of states (DOS) of the TiCoAlSn (0.25, 0.50, and 0.75) Heusler alloys confirm that they are half-metal due to the presence of the energy gap in the minority spin. Consequently, TiCoAlSn ( x = 0, 0.25, 0.50, 0.75, 1) alloys are predicted to be a promising candidate for the practical applications in spintronic devices. [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 have investigated the electronic structure and half-metallic ferromagnetism in zinc blende phase of BeVM (M=S, Se, Te) at concentration x=0.125 by employing a first-principles calculations within the framework of density functional theory (DFT) based on the linearized augmented plane wave method (FP-LAPW), as implanted in the WIEN2k code with generalized gradient approximation functional proposed by Wu and Cohen (WC-GGA). The electronic properties exhibit half-metallic behavior. So the density of states shows the hybridization between the p (S, Se, Te) and 3d (V) states that creates the antibonding states in the gap, which stabilizes the ferromagnetic ground state associated with the double-exchange mechanism, whereas the spin polarized band structures depict half-metallic gap that increases from BeVS to BeVSe to BeVTe. These compounds are robust half-metallic ferromagnets with spin polarization of 100 % and predicted to be potential candidates for spin injection applications in spintronic devices. Therefore, our predictions require an experimental confirmation in the future. [ABSTRACT FROM AUTHOR]