CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Structural, elastic, phonon, and electronic properties of MnPd alloy |
Wang Jun-Fei(王俊斐), Chen Wen-Zhou(陈文周), Jiang Zhen-Yi(姜振益)†, Zhang Xiao-Dong(张小东), and Si Liang(司良) |
Institute of Modern Physics, Northwest University, Xi'an 710069, China |
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Abstract The structural, elastic, phonon, and electronic properties of MnPd alloy have been investigated by using the first-principles calculations. The calculated lattice constants and electronic structure are in good agreement with the experimental results. The microscopic mechanism of the diffusionless martensitic transition from the paramagnetic B2 (PM-B2) phase to the antiferromagnetic L10 (AFM-L10) phase through the intermediate paramagnetic L10 (PM-L10) phase has been explored theoretically. The obtained negative shear modulus C′= (C11-C12)/2 of the PM-B2 phase is closely related to the instability of the cubic B2 phase with respect to the tetragonal distortions. The calculated phonon dispersions for PM-L10 and AFM-L10 phases indicate that they are dynamically stable. However, the AFM-L10 phase is energetically most favorable according to the calculated total energy order, so the PM-L10 !AFM-L10 transition is caused by the magnetism rather than the electron–phonon interaction. Additionally, the AFM-L10 state is stabilized through the formation of a pseudo gap located at the Fermi level. The calculated results show that the CuAu-I type structure in the collinear antiferromagnetic state is dynamically and mechanical stable, thus is the low temperature phase.
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Received: 07 January 2012
Revised: 05 April 2012
Accepted manuscript online:
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Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 10647008 and 50971099) and the Research Fund for the Doctoral Program of Higher Education, China (No. 20096101110017). |
Corresponding Authors:
Jiang Zhen-Yi
E-mail: jiangzy@nwu.edu.cn
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Cite this article:
Wang Jun-Fei(王俊斐), Chen Wen-Zhou(陈文周), Jiang Zhen-Yi(姜振益), Zhang Xiao-Dong(张小东), and Si Liang(司良) Structural, elastic, phonon, and electronic properties of MnPd alloy 2012 Chin. Phys. B 21 077102
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