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

doi:10.1088/1674-1056/26/9/097503

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 2.0μ_B and 1.0μ_B 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.

Keywords: AlN nanosheets ferromagnetism first-principles doping

Received: 26 April 2017
Revised: 16 June 2017
Accepted manuscript online:

PACS:	75.50.Gg	(Ferrimagnetics)
	75.50.Pp	(Magnetic semiconductors)
	75.75.Lf	(Electronic structure of magnetic nanoparticles)

Fund: Project supported by the National Fundamental Fund of Personnel Training, China (Grant No. J1103210).

Corresponding Authors: Ruilin Han
E-mail: hanruilin0116@sxu.edu.cn

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Ruilin Han(韩瑞林), Xiaoyang Chen(陈晓阳), Yu Yan(闫羽) Magnetic properties of AlN monolayer doped with group 1A or 2A nonmagnetic element: First-principles study 2017 Chin. Phys. B 26 097503

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

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