Half-metallicity in Fe-based Heusler alloys Fe2TiZ (Z = Ga,Ge, As,In, Sn and Sb) |
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Authors: | Hongzhi Luo Guodong Liu Fanbin Meng Jianqiang Li Enke Liu Guangheng Wu |
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Institution: | 1. School of Material Science and Engineering, Hebei University of Technology, Tianjin 300130, PR China;2. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, PR China |
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Abstract: | The electronic structure and magnetic properties of new Fe-based Heusler alloys Fe2TiZ (Z = Ga, Ge, As, In, Sn and Sb) have been studied by first-principles calculations. In these alloys, the 24-electron Fe2TiGe, Fe2TiSn are nonmagnetic semiconductors and other compounds are all ferrimagnetic metals. Fe2TiAs and Fe2TiSb are predicted to be half-metals with 100% spin polarization. The spin polarization ratio in Fe2TiGa and Fe2TiIn is also quite high. The calculated total moment for Fe2TiAs and Fe2TiSb is 1 μB, which is mainly determined by the Fe partial moment. The half-metallicity of Fe2TiSb is stable under lattice distortion. The spin polarization of Fe2TiSb is found to be 100% for the lattice variation in a range of 5.6–6.1 Å, which is attractive in practical applications. |
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Keywords: | Heusler alloy Half-metal Electronic structure |
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