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First Principles Study of Half-Metallic and Magnetic Properties of V Doped MgSiN2 Chalcopyrite

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Abstract

The electronic structure and magnetic properties of the V-doped magnesium silicon dinitride MgSiN2 semiconductor have been studied by employing the first-principles method based on the density functional theory. The results indicate V-doped MgSiN2 to be ferromagnetic for VMg (V substitutes Mg site) and VSi (V substitutes Si site). Calculated total magnetic moments are 3.0 μ B for VMg and 1.0 μ B for VSi per supercell, and the magnetic moment mainly arises from the V dopant. Density of states and band structures studies show half-metallicity for V-doped MgSiN2 together with the half-metallic gap 0.74 and 0.36 eV for VMg and VSi, respectively.

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Acknowledgements

Financial support is gratefully acknowledged from the National Natural Science Foundation of China (grant No. 10974048) and the Scientific Research Items Foundation of Hubei Educational Committee (grant no. Q20131805).

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Authors and Affiliations

  1. School of Science, Hubei University of Automotive Technology, Shiyan, 442002, P.R. China

    H. M. Huang & S. J. Luo

  2. School of Physics, Huazhong University of Science and Technology, Wuhan, 430074, P.R. China

    K. L. Yao

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  1. H. M. Huang
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  2. S. J. Luo
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  3. K. L. Yao
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Correspondence to H. M. Huang.

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Huang, H.M., Luo, S.J. & Yao, K.L. First Principles Study of Half-Metallic and Magnetic Properties of V Doped MgSiN2 Chalcopyrite. J Supercond Nov Magn 27, 257–261 (2014). https://doi.org/10.1007/s10948-013-2253-x

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  • DOI: https://doi.org/10.1007/s10948-013-2253-x

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