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First-Principles Study of Pressure-Induced Structural and Magnetic Phase Transitions of Binary Ferromagnets: MnSn and MnSb

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Abstract

First-principles calculations within density functional theory have been performed to study the structural and magnetic phase transitions of two 3d compounds (MnSn and MnSb) under pressure. We consider the rocksalt (B1), cesium chloride (B2), zinc-blende (B3), nickel arsenide (B81) modifications of MnSn and MnSb. Both spin-polarized and nonspin-polarized calculations are carried out for ferromagnetic (FM) and paramagnetic (PM) states, which can be used to distinguish the ground-state magnetic configuration with increasing pressure. The crystal structure preferences and the possible phase transitions among them have been studied. We report FM B81⟶14GPaFM B2⟶145GPaPM B2 phase transition for MnSn, FM B81⟶23GPaPM B2 for MnSb. Phonon band dispersions, density of phonon states, and elastic stiffness constants are given and used to analyze the lattice dynamical and mechanical stability for the pressure-induced phase. Electronic band structures and density of states at different pressures are given to discuss the detailed electronic and magnetic properties.

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Authors and Affiliations

  1. Department of Physics, Tianjin Normal University, Tianjin, 300387, China

    Yan Song, Shengjie Dong & Hui Zhao

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  1. Yan Song
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  2. Shengjie Dong
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  3. Hui Zhao
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Correspondence to Hui Zhao.

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Song, Y., Dong, S. & Zhao, H. First-Principles Study of Pressure-Induced Structural and Magnetic Phase Transitions of Binary Ferromagnets: MnSn and MnSb. J Supercond Nov Magn 27, 1257–1264 (2014). https://doi.org/10.1007/s10948-013-2427-6

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  • DOI: https://doi.org/10.1007/s10948-013-2427-6

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