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Both electronic as well as magnetic characteristics of Co1-xFexMnSb (x = 0, 0.25, 0.50, 0.75, 1) composite have been studied by employing the first principle (FP) study. The FP calculation was attained using the density functional theory (DFT). The exchange–correlation term has been examined inside the generalized gradient approximation (GGA), as implemented in the Wien2k code. According to predictions, the type 3 structure of atoms will be the tremendous, optimum, and have the smallest amount of energy. The formation energy of CoMnSb and FeMnSb was minimum so it demonstrates that these alloys are optimized. CoMnSb and FeMnSb are half-metallic (HM) having the value of magnetic moment 3µB and 2µB, respectively in good agreement with the Slater-Pauling rule. These results suggest that the Mn atoms are the primary source of the magnetic moment. The values of elastic constants were determined by the crystal structure's symmetry. Additionally, the bulk modulus B, shear modulus G, Young's modulus E, as well as Poisson's ratio v have been determined using the Voigt-Reuss-Hill (VRH) method. Both examined compounds, CoMnSb and FeMnSb, have computed B/G ratios higher as compared to 1.75, indicating that these alloys are malleable. [ABSTRACT FROM AUTHOR]

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]

The structural, electronic, and magnetic properties of the full-Heusler compounds CoMnZ ( Z = Al, Ge, Si, Ga) have been investigated using the first-principles calculations with the full-potential linear-augmented plane wave method within the density functional theory. The electronic structures and magnetic properties of the CoMnZ ( Z = Al, Ge, Si, Ga) compounds with both HgCuTi- and CuMnAl-type structures are studied. It is found that the calculated lattice constants are in good agreement with the theoretical values. Using the general gradient approximation, we observe that the CuMnAl-type structure is more stable than the HgCuTi type. The CoMnZ ( Z = Al, Ge, Si, Ga) compounds were half-metallic ferromagnets in the CuMnAl-type structure. The total magnetic moments of the CoMnZ ( Z = Al, Ge, Si, Ga) compounds in the CuMnAl-type structure were 4, 5, 5, and 4 μ respectively, which is in agreement with the Slater-Pauling rule, m = N−24 Furthermore, the origin for the appearance of the half-metallic band gap in the CoMnZ compound was also discussed which shows them to be promising materials for possible spintronics applications. [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]

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]

We investigate the structural, electronic and magnetic properties of the full Heusler compounds Mn2YSn (Y=Mo, Nb, Zr) by first-principles density functional theory using the generalized gradient approximation. It is found that the calculated lattice constants are in good agreement with the theoretical values. We observe that the Cu2MnAl-type structure is more stable than the Hg2CuTi type. The calculated total magnetic moments of Mn2NbSn and Mn2ZrSn are 1/n; and 2/n; at the equilibrium lattice constant of 6.18 and 6.31, respectively, for the Cu2MnAl-type structure. Mn2MoSn have a metallic character in both Hg2CuTi and Cu2MnAl type structures. Thetotal spin magneticmoment obeys the Slater-Pauling rule. Half-metal exhibits 100% spin polarization at the Fermi level. Thus, these alloys are promising magnetic candidates in spintronic devices. [ABSTRACT FROM AUTHOR]

In this paper, the structural, electronic and magnetic properties of the GdSn3, CmSn3 and GdxCm1-xSn3 compounds (x = 0:25, 0:5 and 0:75) were studied using the full-potential linearized augmented plane wave method, within the generalized gradient approximation+U. The ground-state properties are determined for the bulk materials GdSn3, CmSn3 and GdxCm1-xSn3 crystallized in AuCu3-type structure. The calculated structural, electronic and magnetic properties of GdSn3 compound are in good agreement with the existing experimental and theoretical data. It is found that the most stable magnetic con1gurations of both compounds CmSn3 and GdSn3 are anti-ferromagnetic type A (AFM-A) and have a metallic behavior. The magnetic moment found decreases with increasing the Cm composition in GdxCm1-xSn3 compounds. The results show that the GdSn3, CmSn3 and GdxCm1-xSn3 compounds share some properties, and may well be useful for spintronic applications. [ABSTRACT FROM AUTHOR]

[Display omitted] • Based on DFT calculations, the XFeGe (X = Co, Cr, Ni) half Heusler alloys were investigated. • Half metallic behavior is explained via spin polarization results. • Magnetic and electronic properties for the XFeGe (X = Co, Cr, Ni) were studied. • The calculated elastic constants for the three compounds verified the mechanical stability criteria for cubic systems. The structural, electronic, magnetic and thermodynamic properties of XFeGe (X = Co, Cr, Ni) half Heusler compounds are studied using first-principles calculation within density functional theory in five different atomic configurations. For each configuration, their optimized lattice constants are determined. It showed that the configuration of type 3 is energetically the most stable. From the spin-polarized band structure and density of states, it is found that CoFeGe alloy exhibits a half-metallic character with integer magnetic moments of 3.00μ B per formula unit at their equilibrium volume, whereas NiFeGe and CrFeGe exhibit a metallic character. These results indicate that the magnetic moment mainly originates from the Fe atoms. The calculated equilibrium volume for the three compounds CoFeGe, CrFeGe, and NiFeGe at various temperatures is predicted. The heat capacity at constant volumeC V has been calculated as a function of temperature and pressure. Additionally, the calculated elastic constants for the three compounds confirm the mechanical stability criteria for cubic systems. [ABSTRACT FROM AUTHOR]