期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 25, 期 15, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/25/15/156003
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资金
- MoST of China [2011CB606404]
- NSFC [50871114]
- Swedish Research Council
- European Research Council [228074]
- Swedish Foundation for International Cooperation in Research and Higher Education
- Hungarian Scientific Research Fund [OTKA 84078]
- European Research Council (ERC) [228074] Funding Source: European Research Council (ERC)
Using the first-principles exact muffin-tin orbitals method in combination with the coherent potential approximation, we investigated the magnetic properties, exchange interactions, and temperature-dependent half-metallicity of the Co2Mn(Ga(1-x)Z(x)) (Z = Si, Ge, Sn) alloys. The total magnetic moment follows perfectly a previously proposed Slater-Pauling relation, i.e., mu(0) = N-t - 24, with N-t being the number of valence electrons. The Co-Mn and Co1-Co2 (inter-sublattice) interactions are dominated by direct exchange, whereas the Co1-Co1 (intra-sublattice) interaction is characterized by superexchange. The Mn-Mn exchange interaction in Co2MnGa is of long-ranged RKKY-type. However, the Mn-Mn exchange interactions in Co(2)MnZ are relatively localized and can be attributed to superexchange. The Co-Mn, Co1-Co2 and Co1-Co1 total exchange interactions increase with x, whereas the Mn-Mn total exchange interactions show convex behavior. The calculated Curie temperature (T-C) increases with x. The ability of Z to enhance T-C follows the sequence of Si > Ge > Sn, in agreement with the experimental findings. The temperature dependence of the spin polarization at the Fermi level [P(T)] is investigated based on the disordered local moment model. P(T) drops abruptly at temperatures much lower than T-C. At temperatures higher than 200 K, the composition with higher TC generally corresponds to larger P(T).
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