用特定尺寸的Cu n团簇调整石墨烯的自旋结构:第一性原理研究

IF 2.9 4区 物理与天体物理 Q2 OPTICS Journal of Nonlinear Optical Physics & Materials Pub Date : 2023-05-25 DOI:10.1088/2515-7639/acd8f2
Ramasamy Murugesan, E. Janssens, J. van de Vondel, V. Afanas’ev, M. Houssa
{"title":"用特定尺寸的Cu n团簇调整石墨烯的自旋结构:第一性原理研究","authors":"Ramasamy Murugesan, E. Janssens, J. van de Vondel, V. Afanas’ev, M. Houssa","doi":"10.1088/2515-7639/acd8f2","DOIUrl":null,"url":null,"abstract":"The size dependent interaction of Cu n (n = 1‒5) clusters with pristine and defective (C-vacancy) graphene is studied by employing density functional theory. The computed binding energies are in the range of ∼0.5 eV for pristine graphene and ∼3.5 eV for defective graphene, indicating a much stronger interaction in the later system. The induced spin–orbit coupling interaction, due to the proximity of the Cu n cluster, is studied with non-collinear spin-polarized simulations. The clusters cause a spin splitting in the order of few meV. The resultant low energy bands spin textures are also computed, and a spin–valley coupling in the case of even atom clusters on pristine graphene is predicted, leading to the emergence of a spin lifetime anisotropy. For defective graphene, a complete out-of-plane spin texture and a large spin splitting of 40–100 meV is obtained for Cu n (n = 1, 2, 3, 5) clusters due to local magnetic moment. On the other hand, for Cu4/defective graphene, having no net magnetic moment, the spin–valley coupling prevails close to the band edges.","PeriodicalId":16520,"journal":{"name":"Journal of Nonlinear Optical Physics & Materials","volume":null,"pages":null},"PeriodicalIF":2.9000,"publicationDate":"2023-05-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Tuning the spin texture of graphene with size-specific Cu n clusters: a first-principles study\",\"authors\":\"Ramasamy Murugesan, E. Janssens, J. van de Vondel, V. Afanas’ev, M. Houssa\",\"doi\":\"10.1088/2515-7639/acd8f2\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The size dependent interaction of Cu n (n = 1‒5) clusters with pristine and defective (C-vacancy) graphene is studied by employing density functional theory. The computed binding energies are in the range of ∼0.5 eV for pristine graphene and ∼3.5 eV for defective graphene, indicating a much stronger interaction in the later system. The induced spin–orbit coupling interaction, due to the proximity of the Cu n cluster, is studied with non-collinear spin-polarized simulations. The clusters cause a spin splitting in the order of few meV. The resultant low energy bands spin textures are also computed, and a spin–valley coupling in the case of even atom clusters on pristine graphene is predicted, leading to the emergence of a spin lifetime anisotropy. For defective graphene, a complete out-of-plane spin texture and a large spin splitting of 40–100 meV is obtained for Cu n (n = 1, 2, 3, 5) clusters due to local magnetic moment. On the other hand, for Cu4/defective graphene, having no net magnetic moment, the spin–valley coupling prevails close to the band edges.\",\"PeriodicalId\":16520,\"journal\":{\"name\":\"Journal of Nonlinear Optical Physics & Materials\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.9000,\"publicationDate\":\"2023-05-25\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Nonlinear Optical Physics & Materials\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.1088/2515-7639/acd8f2\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"OPTICS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Nonlinear Optical Physics & Materials","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1088/2515-7639/acd8f2","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"OPTICS","Score":null,"Total":0}
引用次数: 0

摘要

利用密度泛函理论研究了Cu n (n = 1-5)团簇与原始和缺陷(c -空位)石墨烯的尺寸依赖相互作用。计算得到的原始石墨烯的结合能在~ 0.5 eV,缺陷石墨烯的结合能在~ 3.5 eV,表明在后期系统中有更强的相互作用。利用非共线自旋极化模拟研究了Cu - n簇邻近引起的自旋-轨道耦合相互作用。这些团簇引起了几个meV量级的自旋分裂。由此产生的低能带自旋织构也进行了计算,并预测了原始石墨烯上均匀原子团簇情况下的自旋谷耦合,导致自旋寿命各向异性的出现。对于缺陷石墨烯,由于局部磁矩的作用,Cu n (n = 1,2,3,5)团簇获得了完整的面外自旋织构和40-100 meV的大自旋分裂。另一方面,对于Cu4/缺陷石墨烯,没有净磁矩,自旋谷耦合在带边缘附近盛行。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
Tuning the spin texture of graphene with size-specific Cu n clusters: a first-principles study
The size dependent interaction of Cu n (n = 1‒5) clusters with pristine and defective (C-vacancy) graphene is studied by employing density functional theory. The computed binding energies are in the range of ∼0.5 eV for pristine graphene and ∼3.5 eV for defective graphene, indicating a much stronger interaction in the later system. The induced spin–orbit coupling interaction, due to the proximity of the Cu n cluster, is studied with non-collinear spin-polarized simulations. The clusters cause a spin splitting in the order of few meV. The resultant low energy bands spin textures are also computed, and a spin–valley coupling in the case of even atom clusters on pristine graphene is predicted, leading to the emergence of a spin lifetime anisotropy. For defective graphene, a complete out-of-plane spin texture and a large spin splitting of 40–100 meV is obtained for Cu n (n = 1, 2, 3, 5) clusters due to local magnetic moment. On the other hand, for Cu4/defective graphene, having no net magnetic moment, the spin–valley coupling prevails close to the band edges.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
CiteScore
3.00
自引率
48.10%
发文量
53
审稿时长
3 months
期刊介绍: This journal is devoted to the rapidly advancing research and development in the field of nonlinear interactions of light with matter. Topics of interest include, but are not limited to, nonlinear optical materials, metamaterials and plasmonics, nano-photonic structures, stimulated scatterings, harmonic generations, wave mixing, real time holography, guided waves and solitons, bistabilities, instabilities and nonlinear dynamics, and their applications in laser and coherent lightwave amplification, guiding, switching, modulation, communication and information processing. Original papers, comprehensive reviews and rapid communications reporting original theories and observations are sought for in these and related areas. This journal will also publish proceedings of important international meetings and workshops. It is intended for graduate students, scientists and researchers in academic, industrial and government research institutions.
期刊最新文献
Dominance of polarization modes and absorption on self-focusing of laser beams in collisionless magnetized plasma Influence of the focusing parameter on the SHG efficiency at a wavelength of 968 nm in a ZnSe polycrystal Linear and nonlinear electric and magneto-optical absorption coefficients and relative refractive index changes in WxMo1-xS2 Monolayer: Role of Tungsten contents Optical properties of silver-doped ZnS nanostructures W-chirped solitons and modulated waves patterns in parabolic law medium with anti-cubic nonlinearity
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1