中国物理B ›› 2017, Vol. 26 ›› Issue (9): 97503-097503.doi: 10.1088/1674-1056/26/9/097503

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Magnetic properties of AlN monolayer doped with group 1A or 2A nonmagnetic element: First-principles study

Ruilin Han(韩瑞林), Xiaoyang Chen(陈晓阳), Yu Yan(闫羽)   

  1. 1 College of Physics and Electronic Engineering, Shanxi University, Taiyuan 030006, China;
    2 Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), Department of Physics, Jilin University, Changchun 130012, China
  • 收稿日期:2017-04-26 修回日期:2017-06-16 出版日期:2017-09-05 发布日期:2017-09-05
  • 通讯作者: Ruilin Han E-mail:hanruilin0116@sxu.edu.cn
  • 基金资助:
    Project supported by the National Fundamental Fund of Personnel Training, China (Grant No. J1103210).

Magnetic properties of AlN monolayer doped with group 1A or 2A nonmagnetic element: First-principles study

Ruilin Han(韩瑞林)1, Xiaoyang Chen(陈晓阳)1, Yu Yan(闫羽)2   

  1. 1 College of Physics and Electronic Engineering, Shanxi University, Taiyuan 030006, China;
    2 Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), Department of Physics, Jilin University, Changchun 130012, China
  • Received:2017-04-26 Revised:2017-06-16 Online:2017-09-05 Published:2017-09-05
  • Contact: Ruilin Han E-mail:hanruilin0116@sxu.edu.cn
  • Supported by:
    Project supported by the National Fundamental Fund of Personnel Training, China (Grant No. J1103210).

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摘要： The electronic structure, magnetic properties, and mechanism of magnetization in two-dimensional (2D) aluminum nitride (AlN) monolayer doped with nonmagnetic elements of group 1A (Li, Na, K) or group 2A (Be, Mg, Ca) were systematically investigated using first-principles studies. Numerical results reveal that the total magnetic moments produced by group 1A and group 2A nonmagnetic doping are 2.0μB and 1.0μB per supercell, respectively. The local magnetic moments of the three N atoms around the doping atom are the primary moment contributors for all these doped AlN monolayers. The p orbital of the dopant atom contributes little to the total magnetic moment, but it influences adjacent atoms significantly, changing their density of states distribution, which results in hybridization among the p orbitals of the three closest N atoms, giving rise to magnetism. Moreover, the doped AlN monolayer, having half-metal characteristics, is a likely candidate for spintronic applications. When two group 1A or group 2A atoms are inserted, their moments are long-range ferromagnetically coupled. Remarkably, the energy of formation shows that, if the monolayer has been grown under N-rich conditions, substitution of a group 2A atom at an Al site is easier than substitution of a group 1A atom.

关键词: AlN nanosheets, ferromagnetism, first-principles, doping

Abstract: The electronic structure, magnetic properties, and mechanism of magnetization in two-dimensional (2D) aluminum nitride (AlN) monolayer doped with nonmagnetic elements of group 1A (Li, Na, K) or group 2A (Be, Mg, Ca) were systematically investigated using first-principles studies. Numerical results reveal that the total magnetic moments produced by group 1A and group 2A nonmagnetic doping are 2.0μB and 1.0μB per supercell, respectively. The local magnetic moments of the three N atoms around the doping atom are the primary moment contributors for all these doped AlN monolayers. The p orbital of the dopant atom contributes little to the total magnetic moment, but it influences adjacent atoms significantly, changing their density of states distribution, which results in hybridization among the p orbitals of the three closest N atoms, giving rise to magnetism. Moreover, the doped AlN monolayer, having half-metal characteristics, is a likely candidate for spintronic applications. When two group 1A or group 2A atoms are inserted, their moments are long-range ferromagnetically coupled. Remarkably, the energy of formation shows that, if the monolayer has been grown under N-rich conditions, substitution of a group 2A atom at an Al site is easier than substitution of a group 1A atom.

Key words: AlN nanosheets, ferromagnetism, first-principles, doping

中图分类号:  (Ferrimagnetics)

  • 75.50.Gg
75.50.Pp (Magnetic semiconductors) 75.75.Lf (Electronic structure of magnetic nanoparticles)