| CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY |
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Possible Martensitic Transformation in Heusler Alloy Pt$_{2}$MnSn from First Principles |
| Lin Feng1**, Chen-Chen Guo1, Xue-Ying Zhang1, Hai-Cheng Xuan1, Wen-Hong Wang2, En-Ke Liu2, Guang-Heng Wu2 |
1Department of Physics, Taiyuan University of Technology, Shanxi 030024
2State Key Laboratory for Magnetism, Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190
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| Cite this article: |
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Lin Feng, Chen-Chen Guo, Xue-Ying Zhang et al 2018 Chin. Phys. Lett. 35 038101 |
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Abstract Using density functional theory calculations, we investigate the tetragonal distortion, electronic structure and magnetic property of Pt$_{2}$MnSn. The results indicate that, when the volume-conserving tetragonal distortion occurs, the energy minimum appears at $c/a=0.84$, and the energy difference between the minimum and cubic phase is as high as 107 meV/f.u. Thus from the point of view of thermodynamics, martensitic transformation may occur in Pt$_{2}$MnSn with decreasing the temperature. The electronic structure of its cubic and martensitic phases also approves this. Moreover, both the cubic and tetragonal phases of Pt$_{2}$MnSn are ferromagnetic structures and their total magnetic moments are 4.26 $\mu_{_{\rm B}}$ and 4.12 $\mu_{_{\rm B}}$, respectively.
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Received: 25 September 2017
Published: 25 February 2018
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| PACS: |
81.30.Kf
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(Martensitic transformations)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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74.20.Pq
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(Electronic structure calculations)
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75.50.-y
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(Studies of specific magnetic materials)
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| Fund: Supported by the National Natural Science Foundation of China under Grant Nos 51301119, 51301195, 51171206 and 51401140, the National Science Foundation for Young Scientists of Shanxi Province under Grant No 2013021010-1, and the Youth Foundation of Taiyuan University of Technology under Grant No 1205-04020102. |
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