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First-principles investigation of magnetic property and defect formation energy in Ni-Mn-Ga ferromagnetic shape memory alloy

Authors

  • Jing Bai,

    1. Department of Materials Science and Engineering, Northeastern University at QinHuangDao Branch, QinHuangDao 066004, People's Republic of China
    2. Laboratoire d'Étude des Microstructures et de Mécanique des Matériaux, LEM3 CNRS, UMR 7239 (former LETAM, CNRS FRE 3143), University of Metz, UdL, 57045 Metz, France
    3. Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), Northeastern University, Shenyang 110819, People's Republic of China
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  • Nan Xu,

    1. Laboratoire d'Étude des Microstructures et de Mécanique des Matériaux, LEM3 CNRS, UMR 7239 (former LETAM, CNRS FRE 3143), University of Metz, UdL, 57045 Metz, France
    2. Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), Northeastern University, Shenyang 110819, People's Republic of China
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  • Jean-Marc Raulot,

    1. Laboratoire d'Étude des Microstructures et de Mécanique des Matériaux, LEM3 CNRS, UMR 7239 (former LETAM, CNRS FRE 3143), University of Metz, UdL, 57045 Metz, France
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  • Claude Esling,

    Corresponding author
    1. Laboratoire d'Étude des Microstructures et de Mécanique des Matériaux, LEM3 CNRS, UMR 7239 (former LETAM, CNRS FRE 3143), University of Metz, UdL, 57045 Metz, France
    • Laboratoire d'Étude des Microstructures et de Mécanique des Matériaux, LEM3 CNRS, UMR 7239 (former LETAM, CNRS FRE 3143), University of Metz, UdL, 57045 Metz, France
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  • Xiang Zhao,

    1. Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), Northeastern University, Shenyang 110819, People's Republic of China
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  • Liang Zuo

    1. Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), Northeastern University, Shenyang 110819, People's Republic of China
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Abstract

The magnetic properties of the different phases of Ni2MnGa and the defect formation energies in off-stoichiometric Ni2MnGa are systematically investigated by means of the first-principles calculations within the framework of density functional theory using the Vienna Ab Initio Software Package. The individual magnetic moment of each constituent atom keeps constant in austenite and NM martensite, whereas those of Ni and Mn in the 5M and 7M martensites oscillate according to the atomic position. The formation energies of the various point defects (antisite and vacancy) have been systematically calculated. Furthermore, the magnetic structures of the defective structures have been shown in detail. © 2012 Wiley Periodicals, Inc.

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