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.
	2018-05-01
发表期刊	CARBON
ISSN	0008-6223
卷号	131 页码:223-228
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.
部门归属	[dong, baojuan ; liu, zhiyong ; yang, teng ; tang, sufang ; zhang, zhidong] chinese acad sci, shenyang natl lab mat sci, univ chinese acad sci, inst met res, shenyang 110016, liaoning, peoples r china ; [guo, huaihong] liaoning shihua univ, coll sci, fushun 113001, peoples r china ; [guo, huaihong ; yang, teng ; saito, riichiro] tohoku univ, dept phys, sendai, miyagi 9808578, japan ; [tao, peng] chinese acad sci, quanzhou inst equipment mfg, haixi inst, jinjiang 362200, peoples r china
关键词	Graphene Nanoribbons Honeycomb Lattice Polyacetylene Transition
学科领域	Chemistry, Physical ; Materials Science, Multidisciplinary
资助者	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
收录类别	SCI
语种	英语
WOS记录号	WOS:000428133500028
引用统计	被引频次：18[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/79345
专题	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.