Magnetic properties of AlN monolayer doped with group 1A or 2A nonmagnetic element: First-principles study |
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| Affiliation: | 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 |
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| 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. |
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| Keywords: | AlN nanosheets ferromagnetism first-principles doping |
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