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• W2068876831 endingPage "405301" @default.
• W2068876831 startingPage "405301" @default.
• W2068876831 abstract "The structural, magnetic and half-metallic properties of the bulk and (1 0 0) surface of quaternary Heusler alloy Co 2 MnGe 1− x Ga x are investigated from the first-principles calculations. For the bulk, the lattice constant and total magnetic moment follow the Vegard law and Slater–Pauling rule well, respectively. Except for Co 2 MnGa, the Co 2 MnGe 1− x Ga x series are half-metallic. Because the Fermi level of Co 2 MnGe 0.5 Ga 0.5 is just located at the middle of the minority-spin gap, we predict that it bears the most robust half-metallicity as against remnant doped alloys. As for the Co 2 MnGe 1− x Ga x (1 0 0) surface, the analyses on relaxed atomic positions and surface energies reveal that Co–Ge and Co–Ga bonding are more favourable than Co–Mn bonding and the terminations involving surface Mn atoms are more stable than CoCo terminations. By comparing with the bulk values, the surface Co and Mn magnetic moments are enhanced obviously. The calculated PDOS of all accessible ‘ideal’ surfaces show that the half-metallicity observed in bulk has been destroyed by the surface states, which is a possible reason why the tunnel magnetoresistence steeply drops as temperature increases. However, in the pure atomic terminations the surface properties can be slightly adjusted by the Ga-doped concentrations in bulk through the dipolar interaction. As a result, in the MnMn termination of Co 2 MnGe 0.5 Ga 0.5 (1 0 0) the spin polarization of 1 0 0% is detected, indicating that in the pure Mn atomic termination the half-metallicity of the (1 0 0) surface can remain if the corresponding bulk presents excellent half-metallic stability. Thus we predict that this thin film will present a higher potential for applications in ferromagnetic electrodes." @default.
• W2068876831 created "2016-06-24" @default.
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• W2068876831 date "2011-09-15" @default.
• W2068876831 modified "2023-10-18" @default.
• W2068876831 title "Tunable magnetism and half-metallicity in bulk and (1 0 0) surface of quaternary Co₂MnGe_1−xGa_x Heusler alloy" @default.
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• W2068876831 doi "https://doi.org/10.1088/0022-3727/44/40/405301" @default.
• W2068876831 hasPublicationYear "2011" @default.
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