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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]

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]