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题名: Properties of single-layer graphene with supercell doped by one defect only
作者: Wang, ZG ;  Qin, SJ ;  Wang, CL
刊名: INTERNATIONAL JOURNAL OF MODERN PHYSICS B
出版日期: 2017
卷号: 31, 期号:27, 页码:1750196
关键词: Graphene ;  first principles calculation ;  defect ;  magnetic property ;  electronic structure
学科分类: Physics
DOI: http://dx.doi.org/10.1142/S021797921750196X
通讯作者: Wang, ZG (reprint author), Chinese Acad Sci, Comp Network Informat Ctr, Beijing 100190, Peoples R China.
文章类型: Article
英文摘要: Graphene has vast promising applications in nanoelectronics and spintronics because of its unique magnetic and electronic properties. Making use of an ab initio spin-polarized density functional theory, implemented by the method of the Heyd Scuseria-Ernzerhof 06 (HSE06) hybrid functional, the properties of various defect dopants in a supercell of a semi-metal monolayer graphene were investigated. We found from our calculation that introducing one defect dopant in a supercell would break the spin sublattice symmetry, and will induce a magnetic state at some appropriate doping concentrations. This paper systematically analyzes the magnetic effects of three types of defects on graphene, that is, vacancy, substitutional dopant and adatoms. Different types of defects will induce various new properties in graphene. The energies and electronic properties of these three types of defects were also calculated.
类目[WOS]: Physics, Applied ;  Physics, Condensed Matter ;  Physics, Mathematical
关键词[WOS]: METAL
项目资助者: [NNSF11547177] ;  [NNSF1121403]
语种: 英语
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/21943
Appears in Collections:理论物理所2017年知识产出_期刊论文

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Recommended Citation:
Wang, ZG,Qin, SJ,Wang, CL. Properties of single-layer graphene with supercell doped by one defect only[J]. INTERNATIONAL JOURNAL OF MODERN PHYSICS B,2017,31(27):1750196.
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