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First-Principle Study on Electronic Structure and Magnetism in Doped MgO Materials

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Abstract

Based on the first-principle calculations, the electronic structure and magnetic properties of MgO materials (bulk doped with intrinsic defects, transition metal elements Co and Ni; surface doped with non-metallic elements C and N, in addition to Co and Ni) have been systematically investigated. The calculation results show that the oxygen vacancy (VO) in the MgO bulk material cannot make the system spin polarization. When magnesium vacancy (VMg) is introduced, a local magnetic moment of 1.31 μB will be produced, and the magnetic coupling between magnesium vacancies at each distance is ferromagnetic; isolated Co and Ni can produce high-spin states of S = 3/2 and 1, respectively. However, Co–Co are mainly coupled antiferromagnetically at different distances, and the magnetic coupling of Ni–Ni will produce the oscillation phenomenon between FM and AFM states. MgO (001) surface studies reveal that the spin polarization of 2p orbitals of isolated C and N may produce local magnetic states of 0.96 μB and 0.59 μB, respectively. C–C and N–N at different distances are both mainly coupled ferromagnetically. Although one single Co atom will produce a magnetic moment of 1.00 μB on the surface, Co–Co at different distances are mainly antiferromagnetic coupling, while the magnetism is not produced by Ni. Our research is beneficial to the development of spintronics.

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Funding

This work was supported by the project funded by the China Postdoctoral Science Foundation (No. 2018M640245), project funded by the Hebei Province Postdoctoral Science Foundation (No. B2018003013), the Natural Science Foundation of China (No. 51674096), and the Innovation and Entrepreneurship Funding Project for College Students (No. 2020184).

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Authors and Affiliations

  1. School of Information Science and Engineering, Hebei University of Science and Technology, Shijiazhuang, 050018, People’s Republic of China

    Peimeng Liu, Min Wang, Jia Liu, Mengqing Xu, Xiujuan Huang & Zhuo Yu

  2. Hebei Advanced Thin Films Laboratory, Institute of Physics, Hebei Normal University, Shijiazhuang, 050024, People’s Republic of China

    Min Wang

  3. School of Science, Hebei University of Science and Technology, Shijiazhuang, 050018, People’s Republic of China

    Jie Ren

  4. College of Electronic Information and Optical Engineering, Nankai University, Tianjin, 300071, People’s Republic of China

    Tiege Zhou

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  1. Peimeng Liu
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Correspondence to Min Wang.

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Liu, P., Wang, M., Ren, J. et al. First-Principle Study on Electronic Structure and Magnetism in Doped MgO Materials. J Supercond Nov Magn 35, 2037–2045 (2022). https://doi.org/10.1007/s10948-022-06216-6

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  • DOI: https://doi.org/10.1007/s10948-022-06216-6

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