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First-Principles Calculations of the Structural, Magnetic, and Electronic Properties of \(\hbox {Fe}_{2}\hbox {MgB}\) Full-Heusler Alloy

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Abstract

The structural, magnetic, and electronic properties of a new \(\hbox {Fe}_{2}\hbox {MgB}\) full-Heusler alloy were calculated using a first-principles approach based on density functional theory. The conventional \(\hbox {Cu}_{2}\hbox {MnAl}\)-type and inverse \(\hbox {Hg}_{2}\hbox {CuTi}\)-type structures in nonmagnetic and ferromagnetic states were considered for the full-Heusler alloy. The ferromagnetic \(\hbox {Hg}_{2}\hbox {CuTi}\)-type structure was found to be the most energetically favourable. \(\hbox {Fe}_{2}\hbox {MgB}\) with ferromagnetic structure has a molecular magnetic moment of 3.000 \(\mu _{B}\) at the equilibrium lattice constant of 5.562 Å. The molecular magnetic moment originates from the alloy’s two Fe atoms and obeys the Slater–Pauling rule. The majority-spin channels are metallic, whereas the minority-spin electrons exhibited a semiconducting behaviour with an indirect narrow gap of 0.179 eV in the equilibrium state. The ferromagnetic \(\hbox {Hg}_{2}\hbox {CuTi}\)-type \(\hbox {Fe}_{2}\hbox {MgB}\) is proven to be a potential half-metallic material suitable for use in spintronics.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (51661013), and the Ph.D. Start-up Fund of Natural Science Foundation of Jinggangshan University (JZB15007).

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Authors and Affiliations

  1. School of Mathematical Sciences and Physics, Jinggangshan University, Ji’an, 343009, People’s Republic of China

    Daguo Jiang, Yuanxiu Ye, Weibo Yao, Dongwen Zeng, Jie Zhou, Lina Liu & Yufeng Wen

  2. School of Materials Science and Engineering, Shanghai Jiaotong University, Shanghai, 200240, People’s Republic of China

    Yufeng Wen

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  1. Daguo Jiang
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  2. Yuanxiu Ye
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  3. Weibo Yao
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Correspondence to Yufeng Wen.

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Jiang, D., Ye, Y., Yao, W. et al. First-Principles Calculations of the Structural, Magnetic, and Electronic Properties of \(\hbox {Fe}_{2}\hbox {MgB}\) Full-Heusler Alloy. J. Electron. Mater. 48, 7258–7262 (2019). https://doi.org/10.1007/s11664-019-07544-5

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  • DOI: https://doi.org/10.1007/s11664-019-07544-5

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