Pb10(PO4)6O4 中的平带和多种准费米子

IF 2.8 2区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY
Qin He, Da-Shuai Ma, Botao Fu, Xiao-Ping Li
{"title":"Pb10(PO4)6O4 中的平带和多种准费米子","authors":"Qin He, Da-Shuai Ma, Botao Fu, Xiao-Ping Li","doi":"10.1088/1367-2630/ad6c78","DOIUrl":null,"url":null,"abstract":"Employing a combination of first-principles calculations and low-energy effective models, we present a comprehensive investigation on the electronic structure of Pb<sub>10</sub>(PO<sub>4</sub>)<sub>6</sub>O<sub>4</sub>, which exhibits remarkable quasi-one-dimensional topological flat-band around the Fermi level. These flat bands predominantly originate from the <inline-formula>\n<tex-math><?CDATA $p_x/p_y$?></tex-math>\n<mml:math overflow=\"scroll\"><mml:mrow><mml:msub><mml:mi>p</mml:mi><mml:mi>x</mml:mi></mml:msub><mml:mrow><mml:mo>/</mml:mo></mml:mrow><mml:msub><mml:mi>p</mml:mi><mml:mi>y</mml:mi></mml:msub></mml:mrow></mml:math>\n<inline-graphic xlink:href=\"njpad6c78ieqn1.gif\" xlink:type=\"simple\"></inline-graphic>\n</inline-formula> orbitals of the oxygen molecules chain at the fully-occupied 4<italic toggle=\"yes\">e</italic> Wyckoff positions and thus can be well-captured by a minimal four-band tight-binding model. Furthermore, the abundant crystal symmetry inherent in Pb<sub>10</sub>(PO<sub>4</sub>)<sub>6</sub>O<sub>4</sub> provides an ideal platform for the emergence of various quasi-fermions characterized by different dispersion, degeneracy, and dimensionality. These include a 0D four-fold degenerate Dirac fermion exhibiting quadratic dispersion, a 1D quadratic/linear nodal-line fermion along symmetric <italic toggle=\"yes\">k</italic>-paths, a 1D hourglass nodal-line (HNL) fermion associated with the Dirac fermion, and a 2D symmetry-enforced nodal surface located on the <italic toggle=\"yes\">k<sub>z</sub>\n</italic> = <italic toggle=\"yes\">π</italic> plane. Moreover, when considering the weak ferromagnetic order, Pb<sub>10</sub>(PO<sub>4</sub>)<sub>6</sub>O<sub>4</sub> transforms into a rare semi-half-metal, which is characterized by the presence of Dirac fermion and HNL fermion at the Fermi level for a single spin channel exhibiting 100<inline-formula>\n<tex-math><?CDATA $\\%$?></tex-math>\n<mml:math overflow=\"scroll\"><mml:mrow><mml:mi mathvariant=\"normal\">%</mml:mi></mml:mrow></mml:math>\n<inline-graphic xlink:href=\"njpad6c78ieqn2.gif\" xlink:type=\"simple\"></inline-graphic>\n</inline-formula> spin polarization. Our findings reveal the rarely coexistence of flat bands, diverse topological semimetal states and ferromagnetism in Pb<sub>10</sub>(PO<sub>4</sub>)<sub>6</sub>O<sub>4</sub>, which may provide valuable insights for further exploring the intriguing interplay between superconductivity and exotic electronic states.","PeriodicalId":19181,"journal":{"name":"New Journal of Physics","volume":"5 1","pages":""},"PeriodicalIF":2.8000,"publicationDate":"2024-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Flat-band and diverse quasi-fermions in Pb10(PO4)6O4\",\"authors\":\"Qin He, Da-Shuai Ma, Botao Fu, Xiao-Ping Li\",\"doi\":\"10.1088/1367-2630/ad6c78\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Employing a combination of first-principles calculations and low-energy effective models, we present a comprehensive investigation on the electronic structure of Pb<sub>10</sub>(PO<sub>4</sub>)<sub>6</sub>O<sub>4</sub>, which exhibits remarkable quasi-one-dimensional topological flat-band around the Fermi level. These flat bands predominantly originate from the <inline-formula>\\n<tex-math><?CDATA $p_x/p_y$?></tex-math>\\n<mml:math overflow=\\\"scroll\\\"><mml:mrow><mml:msub><mml:mi>p</mml:mi><mml:mi>x</mml:mi></mml:msub><mml:mrow><mml:mo>/</mml:mo></mml:mrow><mml:msub><mml:mi>p</mml:mi><mml:mi>y</mml:mi></mml:msub></mml:mrow></mml:math>\\n<inline-graphic xlink:href=\\\"njpad6c78ieqn1.gif\\\" xlink:type=\\\"simple\\\"></inline-graphic>\\n</inline-formula> orbitals of the oxygen molecules chain at the fully-occupied 4<italic toggle=\\\"yes\\\">e</italic> Wyckoff positions and thus can be well-captured by a minimal four-band tight-binding model. Furthermore, the abundant crystal symmetry inherent in Pb<sub>10</sub>(PO<sub>4</sub>)<sub>6</sub>O<sub>4</sub> provides an ideal platform for the emergence of various quasi-fermions characterized by different dispersion, degeneracy, and dimensionality. These include a 0D four-fold degenerate Dirac fermion exhibiting quadratic dispersion, a 1D quadratic/linear nodal-line fermion along symmetric <italic toggle=\\\"yes\\\">k</italic>-paths, a 1D hourglass nodal-line (HNL) fermion associated with the Dirac fermion, and a 2D symmetry-enforced nodal surface located on the <italic toggle=\\\"yes\\\">k<sub>z</sub>\\n</italic> = <italic toggle=\\\"yes\\\">π</italic> plane. Moreover, when considering the weak ferromagnetic order, Pb<sub>10</sub>(PO<sub>4</sub>)<sub>6</sub>O<sub>4</sub> transforms into a rare semi-half-metal, which is characterized by the presence of Dirac fermion and HNL fermion at the Fermi level for a single spin channel exhibiting 100<inline-formula>\\n<tex-math><?CDATA $\\\\%$?></tex-math>\\n<mml:math overflow=\\\"scroll\\\"><mml:mrow><mml:mi mathvariant=\\\"normal\\\">%</mml:mi></mml:mrow></mml:math>\\n<inline-graphic xlink:href=\\\"njpad6c78ieqn2.gif\\\" xlink:type=\\\"simple\\\"></inline-graphic>\\n</inline-formula> spin polarization. Our findings reveal the rarely coexistence of flat bands, diverse topological semimetal states and ferromagnetism in Pb<sub>10</sub>(PO<sub>4</sub>)<sub>6</sub>O<sub>4</sub>, which may provide valuable insights for further exploring the intriguing interplay between superconductivity and exotic electronic states.\",\"PeriodicalId\":19181,\"journal\":{\"name\":\"New Journal of Physics\",\"volume\":\"5 1\",\"pages\":\"\"},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-08-14\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"New Journal of Physics\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.1088/1367-2630/ad6c78\",\"RegionNum\":2,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"PHYSICS, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"New Journal of Physics","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1088/1367-2630/ad6c78","RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

摘要

我们结合第一原理计算和低能有效模型,对 Pb10(PO4)6O4 的电子结构进行了全面研究,发现它在费米水平附近表现出显著的准一维拓扑平带。这些平带主要源于氧分子链在完全占据的 4e Wyckoff 位置上的 px/py 轨道,因此可以很好地被最小四带紧束缚模型所捕获。此外,Pb10(PO4)6O4 固有的丰富晶体对称性为各种具有不同分散性、退变性和维度特征的准铁氧体的出现提供了理想的平台。其中包括表现出二次色散的 0D 四折变性狄拉克费米子、沿对称 k 路径的 1D 二次/线性结点线费米子、与狄拉克费米子相关的 1D 沙漏结点线 (HNL) 费米子,以及位于 kz = π 平面上的 2D 对称强化结点面。此外,当考虑到弱铁磁阶时,Pb10(PO4)6O4 转变为一种罕见的半金属,其特征是在费米水平上存在狄拉克费米子和 HNL 费米子,单个自旋通道显示出 100% 的自旋极化。我们的研究结果揭示了 Pb10(PO4)6O4 中罕见的平带、多种拓扑半金属态和铁磁性共存的现象,这为进一步探索超导性和奇异电子态之间有趣的相互作用提供了宝贵的见解。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Flat-band and diverse quasi-fermions in Pb10(PO4)6O4
Employing a combination of first-principles calculations and low-energy effective models, we present a comprehensive investigation on the electronic structure of Pb10(PO4)6O4, which exhibits remarkable quasi-one-dimensional topological flat-band around the Fermi level. These flat bands predominantly originate from the px/py orbitals of the oxygen molecules chain at the fully-occupied 4e Wyckoff positions and thus can be well-captured by a minimal four-band tight-binding model. Furthermore, the abundant crystal symmetry inherent in Pb10(PO4)6O4 provides an ideal platform for the emergence of various quasi-fermions characterized by different dispersion, degeneracy, and dimensionality. These include a 0D four-fold degenerate Dirac fermion exhibiting quadratic dispersion, a 1D quadratic/linear nodal-line fermion along symmetric k-paths, a 1D hourglass nodal-line (HNL) fermion associated with the Dirac fermion, and a 2D symmetry-enforced nodal surface located on the kz = π plane. Moreover, when considering the weak ferromagnetic order, Pb10(PO4)6O4 transforms into a rare semi-half-metal, which is characterized by the presence of Dirac fermion and HNL fermion at the Fermi level for a single spin channel exhibiting 100 % spin polarization. Our findings reveal the rarely coexistence of flat bands, diverse topological semimetal states and ferromagnetism in Pb10(PO4)6O4, which may provide valuable insights for further exploring the intriguing interplay between superconductivity and exotic electronic states.
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
New Journal of Physics
New Journal of Physics 物理-物理:综合
CiteScore
6.20
自引率
3.00%
发文量
504
审稿时长
3.1 months
期刊介绍: New Journal of Physics publishes across the whole of physics, encompassing pure, applied, theoretical and experimental research, as well as interdisciplinary topics where physics forms the central theme. All content is permanently free to read and the journal is funded by an article publication charge.
×
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
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
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 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信