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题名: The formation and electronic properties of hydrogenated bilayer silicene from first-principles
作者: Wang, R ;  Wang, SF ;  Wu, XZ
刊名: JOURNAL OF APPLIED PHYSICS
出版日期: 2014
卷号: 116, 期号:2, 页码:24303
关键词: AUGMENTED-WAVE METHOD ;  GRAPHENE
学科分类: Physics
DOI: 10.1063/1.4887353
通讯作者: Wang, R (reprint author), Chongqing Univ, Inst Struct & Funct, Chongqing 400044, Peoples R China.
部门归属: [Wang Rui ;  Wang Shaofeng ;  Wu Xiaozhi] Chongqing Univ, Inst Struct & Funct, Chongqing 400044, Peoples R China ;  [Wang Rui ;  Wang Shaofeng ;  Wu Xiaozhi] Chongqing Univ, Dept Phys, Chongqing 400044, Peoples R China ;  [Wang Rui] Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, Beijing 100190, Peoples R China
英文摘要: Density-functional calculations of the formation and electronic properties of bilayer silicene and hydrogenated bilayer silicene are present. The structure optimization and phonon calculations are carried out to demonstrate that bilayer silicene has stable structure with AB stacking and preserves the linear energy dispersions near the K and K' points in the hexagonal Brillouin zone, and our results agree well with the previous calculations. Based on the symmetry of bilayer silicene, we study the stability of four hydrogenated bilayer silicene by the phonon-mode analysis. The configurations of semihydrogenated one-layer and semihydrogenated double-layer are confirmed as dynamically stable with no imaginary phonon frequencies. The case of semihydrogenated one-layer shows ferromagnetic ground state due to the unpaired 3p electrons, while that of semihydrogenated double-layer is predicted to be a indirect band gap semiconductor with nonmagnetic ground state. (C) 2014 AIP Publishing LLC.
资助者: National Science Foundation of China [11304403]; Fundamental Research Funds for the Central Universities of China [CQDXWL-2013-Z011]
收录类别: SCI
原文出处: 查看原文
语种: 英语
WOS记录号: WOS:000340267600058
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/15710
Appears in Collections:理论物理所2014年知识产出 _期刊论文

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Recommended Citation:
Wang, R,Wang, SF,Wu, XZ. The formation and electronic properties of hydrogenated bilayer silicene from first-principles[J]. JOURNAL OF APPLIED PHYSICS,2014,116(2):24303.
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