A first-principles study on the lower-valence coexisting Cr2TiX (X=Al, Ga, Si, Ge, Sn, Sb) Heusler alloys |
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Authors: | Jia Li Jianfeng Li Xuewen Xu |
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Institution: | School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, People's Republic of China |
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Abstract: | The electronic, magnetic, and bonding properties of the Cr2TiX (X=Al, Ga, Si, Ge, Sn, Sb) Heusler alloys have been investigated using first-principles calculations. The results show that Cr2TiSb exhibits a half-metallic nature and Cr2TiGa and Cr2TiSn exhibit a nearly half-metallic nature. From analysis of the density of states and the electron density difference along the Ga→Sn→Sb series for sp atoms, we found that the Cr-Ti bond demonstrates covalent character with more or less the ionic and metallic nature. In addition, the Cr-Ti bonding strength increases along this series. All the compounds have a negative total magnetic moment, most of which are confined to the Cr atoms. There exists a 1.0μB increasing trend of the total moment along the III→IV→V main group for sp atoms, and only the total moment of Cr2TiSb coincides well with the Slater-Pauling behavior. |
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Keywords: | 71 20 Be 75 50 Cc 71 20 &minus b |
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