Journal
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
Volume 91, Issue -, Pages 1-6Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2015.12.002
Keywords
G-GaN; Defect; Electronic structure; Magnetism tuning; First-principles
Funding
- National Natural Science Foundation of China [51062003, 61264005]
- Young Scientist Program of Jiangxi Province [20122BCB23030]
- Science Foundation of Jiangxi Province [20151BAB202005, 20133BBE50001, GJJ14587]
- Innovation Team in JXSTNU [2013CXTD001]
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In view of important role of inducing and manipulating the magnetism in 2D materials for the development of low-dimensional spintronic devices, the magnetism of GaN monolayer with Ga vacancy and nonmagnetic chemical doping are investigated using first-principles calculations. It is found that pure GaN monolayer has graphene-like structure and is nonmagnetic. While, a neutral Ga vacancy can induce 3 mu(B) intrinsic magnetic moment, localized mainly on the neighboring N atoms. Interestingly, after one Mg or Si atom doping in g-GaN with Ga vacancy, the magnetic moment can be modified to 4 mu(B) or 2 mu(B) respectively due to the change in hole number. Meantime, Mg-doped g-GaN with Ga vacancy shows half metal character. With the increasing of doping concentrations, the magnetic moment can be further tuned. The results are interesting from a theoretical point of view and may open opportunities for these 2D GaN based materials in magnetic devices. (C) 2015 Elsevier Ltd. All rights reserved.
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