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Using the first-principles density functional calculations, the structural, electronic and magnetic properties of the Fe 2 XAl (X=Cr, Mn, Ni) compounds in both the Hg 2 CuTi and Cu 2 MnAl-type structures were studied by the full-potential linearized augmented plane waves (FP-LAPW) method. The exchange and correlation potential is treated by the generalized-gradient approximation (GGA) where the results show that the Cu 2 MnAl-type structure is energetically more stable than the Hg 2 CuTi-type structure for the Fe 2 CrAl and Fe 2 MnAl compounds at the equilibrium volume. The full Heusler compounds Fe 2 XAl (X=Cr, Mn) are half-metallic in the Cu 2 MnAl-type structure. Fe 2 NiAl has a metallic character in both CuHg 2 Ti and AlCu 2 Mn-type structures. The total magnetic moments of the Fe 2 CrAl and Fe 2 MnAl compounds are 1.0 and 2.0 μ B , respectively, which are in agreement with the Slater–Pauling rule M tot =Z tot − 24. [ABSTRACT FROM AUTHOR]

Using the first-principles calculations based on density functional theory within the generalized gradient approximation (GGA), we investigate the structural, electronic and magnetic properties of the TiZAl (Z = Co, Fe, Mn) alloys with the CuHgTi-type structure. The optimized equilibrium lattice constants were found to be 6.08 Å for TiCoAl, 6.07 Å for TiFeAl and 6.16 Å for TiMnAl. The TiZAl (Z = Co, Fe, Mn) alloys are found to be half-metallic ferromagnets. The total magnetic moment of TiZAl (Z = Co, Fe, Mn) is 2, 1 and 0 µ, respectively, which is in agreement with the Slater-Pauling rule M= Z- 18. The TiZAl (Z = Co, Fe, Mn) have a band gap of 0.64745, 0.57795 and 0.39327 eV, respectively. [ABSTRACT FROM AUTHOR]

Abstract: First principles density functional calculations, using a full potential linearized augmented plane wave (FP-LAPW) method in local spin density approximation(LSDA), have been performed in order to investigate the structural, electronic and magnetic properties of In1−x TM x N(TM=Cr,Fe,Mn,V) in zinc-blende phase. Dependence of structural parameter values on the composition x have been analyzed in the x=0.25, x=0.50, and x=0.75, we found the existence of deviation from Vegard׳s law. Calculated electronic structure and the density of states of these alloys are discussed in terms of the contribution of TM 3d, N 2p, and In 3d states. The magnetic moment of In1−x TM x N has been studied by increasing the concentration of TM atom. The contribution of TM atom is the most important source of the total magnetic moment in these alloys, while it is minor in In and N. [Copyright &y& Elsevier]

In this paper, we present a theoretical study of structural, electronic and magnetic properties for zinc-blende GaTMN(TM = Cr, Fe, Mn, V) using the full-potential augmented plane wave (FP-APW) method with local-spin density approximation (LSDA). We have analysed the dependence of structural parameters values on the composition x in the range of x=0.25, x=0.50. Also, the role of p-d hybridisation is analysed by partial (PDOS) and total density of states (TDOS). The magnetic moment of GaTMN has been studied by increasing the concentration of TM atom. The TM atom is the most important source of the total magnetic moment in these alloys, while the contributions from Ga and N are minor. In addition our results verify the half-metallic ferromagnetic character of TM doped GaN. [ABSTRACT FROM AUTHOR]