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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]

[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]