| 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 | |
| Source Publication | CARBON
 |
| ISSN | 0008-6223 |
| Volume | 131Pages:223-228 |
| Abstract | 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. |
| description.department | [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 |
| Keyword | Graphene Nanoribbons Honeycomb Lattice Polyacetylene Transition |
| Subject Area | Chemistry, Physical ; Materials Science, Multidisciplinary |
| Funding Organization | 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 |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:000428133500028 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/79345 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | 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. |
| Recommended Citation 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. |
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