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Investigations on Magnetic Properties of Cr-Doped LiZnAs by First-Principle Calculations

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Abstract

First-principle calculations were performed to investigate the electronic structures and magnetic properties of Cr-doped LiZnAs. The Cr-doped LiZnAs system with Cr concentration of 6.25 % should be nonmagnetic, while the system favors spin-polarized ground states with Cr-doped concentration up to 12.5 %. The magnetic coupling results show that Cr-doped LiZnAs prefer the ferromagnetic stable state. The ferromagnetic interactions in the Cr–Cr pair can be attributed to the p-d exchange interactions as Cr↑–As↓–Cr↑. The calculations on the formation energies of vacancies reveal that V Li requires a much lower energy than V Zn and V As. V Li, V Zn, and V As can induce ferromagnetism in Cr-doped LiZnAs.

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Acknowledgments

This work was sponsored by the National Natural Science Foundation of China under grant nos. 51372027, 51372026, and 51372056.

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Authors and Affiliations

  1. Liaoning Key Materials Laboratory for Railway, School of Materials Science and Engineering, Dalian Jiaotong University, Dalian, 116028, People’s Republic of China

    Mengxia Wang, Zhihua Zhang, Ming He, Hualong Tao & Tianbo Yang

  2. Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin, 150080, People’s Republic of China

    Bo Song

  3. School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo, 454000, People’s Republic of China

    Long Lin

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  1. Mengxia Wang
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  2. Zhihua Zhang
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  3. Ming He
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  4. Hualong Tao
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Correspondence to Zhihua Zhang.

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Wang, M., Zhang, Z., He, M. et al. Investigations on Magnetic Properties of Cr-Doped LiZnAs by First-Principle Calculations. J Supercond Nov Magn 30, 1545–1549 (2017). https://doi.org/10.1007/s10948-016-3925-0

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  • DOI: https://doi.org/10.1007/s10948-016-3925-0

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