Spontaneous antiferromagnetic order and strain effect on electronic properties of alpha-graphyne

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	Spontaneous antiferromagnetic order and strain effect on electronic properties of alpha-graphyne
	Dong, BJ; Guo, HH; Liu, ZY; Yang, T; Tao, P; Tang, SF; Saito, R; Zhang, ZD; Yang, T (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Univ Chinese Acad Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China.
刊名	CARBON
	2018-05-01
卷号	131 页码:223-228
关键词	Graphene Nanoribbons Honeycomb Lattice Polyacetylene Transition
ISSN号	0008-6223
英文摘要	Using hybrid exchange-correlation functional in ab initio density functional theory calculations, we study magnetic properties and strain effect on the electronic properties of alpha-graphyne monolayer. We find that a spontaneous antiferromagnetic (AF) ordering occurs with energy band gap (similar to 0.5 eV) in the equilibrated alpha-graphyne. Bi-axial tensile strain enhances the stability of AF state as well as the staggered spin moment and value of the energy gap. The antiferromagnetic semiconductor phase is quite robust against moderate carrier filling with threshold carrier density up to 1.7 x 10(14) electrons/cm(2) to destabilize the phase. The spontaneous AF ordering and strain effect in alpha-graphyne can be well described by the framework of the Hubbard model. Our study shows that it is essential to consider the electronic correlation effect properly in alpha-graphyne and may pave an avenue for exploring magnetic ordering in other carbon allotropes with mixed hybridization of s and p orbitals. (c) 2018 Elsevier Ltd. All rights reserved.; Using hybrid exchange-correlation functional in ab initio density functional theory calculations, we study magnetic properties and strain effect on the electronic properties of alpha-graphyne monolayer. We find that a spontaneous antiferromagnetic (AF) ordering occurs with energy band gap (similar to 0.5 eV) in the equilibrated alpha-graphyne. Bi-axial tensile strain enhances the stability of AF state as well as the staggered spin moment and value of the energy gap. The antiferromagnetic semiconductor phase is quite robust against moderate carrier filling with threshold carrier density up to 1.7 x 10(14) electrons/cm(2) to destabilize the phase. The spontaneous AF ordering and strain effect in alpha-graphyne can be well described by the framework of the Hubbard model. Our study shows that it is essential to consider the electronic correlation effect properly in alpha-graphyne and may pave an avenue for exploring magnetic ordering in other carbon allotropes with mixed hybridization of s and p orbitals. (c) 2018 Elsevier Ltd. All rights reserved.
学科主题	Chemistry, Physical ; Materials Science, Multidisciplinary
语种	英语
资助机构	National Key R&D Program of China [2017YFA0206301]; Major Program of Aerospace Advanced Manufacturing Technology Research Foundation NSFC; CASC, China [U1537204]; JSPS KAKENH [JP25107005, JP15K21722]; NSFC [51702146]; College Students' innovation and entrepreneurship projects [201710148000072]; Liaoning Province Doctor Startup Fund [201601325]; China Scholarship Council
公开日期	2018-06-05
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/79345]
专题	金属研究所_中国科学院金属研究所
通讯作者	Yang, T (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Univ Chinese Acad Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China.
推荐引用方式 GB/T 7714	Dong, BJ,Guo, HH,Liu, ZY,et al. Spontaneous antiferromagnetic order and strain effect on electronic properties of alpha-graphyne[J]. CARBON,2018,131:223-228.
APA	Dong, BJ.,Guo, HH.,Liu, ZY.,Yang, T.,Tao, P.,...&Yang, T .(2018).Spontaneous antiferromagnetic order and strain effect on electronic properties of alpha-graphyne.CARBON,131,223-228.
MLA	Dong, BJ,et al."Spontaneous antiferromagnetic order and strain effect on electronic properties of alpha-graphyne".CARBON 131(2018):223-228.