中国物理B ›› 2023, Vol. 32 ›› Issue (3): 37104-037104.doi: 10.1088/1674-1056/acae7b

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High-temperature ferromagnetism and strong π-conjugation feature in two-dimensional manganese tetranitride

Ming Yan(闫明)1, Zhi-Yuan Xie(谢志远)2,†, and Miao Gao(高淼)3,‡   

  1. 1 Department of Mechanical and Aerospace Engineering, Syracuse University, Syracuse 13244, USA;
    2 Department of Physics, Renmin University of China, Beijing 100872, China;
    3 Department of Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China
  • 收稿日期:2022-11-02 修回日期:2022-12-21 接受日期:2022-12-27 出版日期:2023-02-14 发布日期:2023-03-03
  • 通讯作者: Zhi-Yuan Xie, Miao Gao E-mail:qingtaoxie@ruc.edu.cn;gaomiao@nbu.edu.cn
  • 基金资助:
    Project supported by the National Research and Development Program of China (Grant Nos. 2016YFA0300503 and 2017YFA0302900), the National Natural Science Foundation of China (Grant Nos. 12274458, 11774420, and 11974194), and the Research Funds of Renmin University of China (Grant No. 20XNLG19).

High-temperature ferromagnetism and strong π-conjugation feature in two-dimensional manganese tetranitride

Ming Yan(闫明)1, Zhi-Yuan Xie(谢志远)2,†, and Miao Gao(高淼)3,‡   

  1. 1 Department of Mechanical and Aerospace Engineering, Syracuse University, Syracuse 13244, USA;
    2 Department of Physics, Renmin University of China, Beijing 100872, China;
    3 Department of Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China
  • Received:2022-11-02 Revised:2022-12-21 Accepted:2022-12-27 Online:2023-02-14 Published:2023-03-03
  • Contact: Zhi-Yuan Xie, Miao Gao E-mail:qingtaoxie@ruc.edu.cn;gaomiao@nbu.edu.cn
  • Supported by:
    Project supported by the National Research and Development Program of China (Grant Nos. 2016YFA0300503 and 2017YFA0302900), the National Natural Science Foundation of China (Grant Nos. 12274458, 11774420, and 11974194), and the Research Funds of Renmin University of China (Grant No. 20XNLG19).

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摘要： Two-dimensional (2D) magnetic materials have attracted tremendous research interest because of the promising application in the next-generation microelectronic devices. Here, by the first-principles calculations, we propose a two-dimensional ferromagnetic material with high Curie temperature, manganese tetranitride MnN4 monolayer, which is a square-planar lattice made up of only one layer of atoms. The structure is demonstrated to be stable by the phonon spectra and the molecular dynamic simulations, and the stability is ascribed to the π-d conjugation between π orbital of N=N bond and d orbital of Mn. More interestingly, the MnN4 monolayer displays robust 2D ferromagnetism, which originates from the strong exchange couplings between Mn atoms due to the π-d conjugation. The high critical temperature of 247 K is determined by solving the Heisenberg model using the Monte Carlo method.

关键词: electronic structure, first-priciples calculations, two-dimensional materials, ferromagnetism

Abstract: Two-dimensional (2D) magnetic materials have attracted tremendous research interest because of the promising application in the next-generation microelectronic devices. Here, by the first-principles calculations, we propose a two-dimensional ferromagnetic material with high Curie temperature, manganese tetranitride MnN4 monolayer, which is a square-planar lattice made up of only one layer of atoms. The structure is demonstrated to be stable by the phonon spectra and the molecular dynamic simulations, and the stability is ascribed to the π-d conjugation between π orbital of N=N bond and d orbital of Mn. More interestingly, the MnN4 monolayer displays robust 2D ferromagnetism, which originates from the strong exchange couplings between Mn atoms due to the π-d conjugation. The high critical temperature of 247 K is determined by solving the Heisenberg model using the Monte Carlo method.

Key words: electronic structure, first-priciples calculations, two-dimensional materials, ferromagnetism

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

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68.65.-k (Low-dimensional, mesoscopic, nanoscale and other related systems: structure and nonelectronic properties) 75.70.Ak (Magnetic properties of monolayers and thin films)