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Two-dimensional obstructed atomic insulators with fractional corner charge in the MA2Z4 family

文献类型：期刊论文

作者Wang, Lei4,5,6; Jiang, Yi1,2,7; Liu, Jiaxi4,5; Zhang, Shuai1,2,7; Li, Jiangxu4,5; Liu, Peitao4; Sun, Yan4; Weng, Hongming1,2,3,7; Chen, Xing-Qiu4,5
刊名PHYSICAL REVIEW B
出版日期2022-10-24
卷号106期号:15页码:6
ISSN号2469-9950
DOI10.1103/PhysRevB.106.155144
通讯作者Chen, Xing-Qiu(xingqiu.chen@imr.ac.cn)
英文摘要According to topological quantum chemistry (TQC), a class of electronic materials has been called obstructed atomic insulators (OAIs), in which a portion of valence electrons necessarily have their centers located on some empty Wyckoff positions (WPs) without atom occupation in the lattice. The obstruction of centering these electrons coinciding with their host atoms is nontrivial and results in metallic boundary states when the boundary is properly cut. Here, on the basis of first-principles calculations in combination with TQC analysis, we propose two-dimensional MA2Z4 (M = Cr, Mo, and W; A = Si and Ge; Z = N, P, and As) monolayers are all OAIs. A typical case is the recently synthesized MoSi2N4 (alpha 1-MoSi2N4). Although both alpha 1- and alpha 2-MoSi2N4 monolayers are topological trivial insulators, it has valence electrons centering empty WPs and the in-gap corner states at the three vertices of triangle-shaped nanodisk samples respecting C3 rotation symmetry, which can be explained by the filling anomaly of electrons. In addition, the alpha 2-MoSi2N4 monolayer exhibits unique OAI-induced metallic edge states along the (11 over bar ) edge. The readily synthesized MoSi2N4 is quite stable and has a large bulk bandgap of 1.94 eV, which makes the identification of these edge and corner states most possible for experimental clarification.
资助项目National Science Fund for Distinguished Young Scholars[51725103] ; National Natural Science Foundation of China[52188101] ; National Natural Science Foundation of China[11925408] ; National Natural Science Foundation of China[11921004] ; National Natural Science Foundation of China[12188101] ; Ministry of Science and Technology of China[2018YFA0305700] ; National Key R&D Program of China[2021YFB3501503] ; Chinese Academy of Sciences[XDB33000000] ; K. C. Wong Education Foundation[GJTD-2018-01] ; Informatization Plan of Chinese Academy of Sciences[CASWX2021SF-0102]
WOS研究方向Materials Science ; Physics
语种英语
WOS记录号WOS:000879512800005
出版者AMER PHYSICAL SOC
资助机构National Science Fund for Distinguished Young Scholars ; National Natural Science Foundation of China ; Ministry of Science and Technology of China ; National Key R&D Program of China ; Chinese Academy of Sciences ; K. C. Wong Education Foundation ; Informatization Plan of Chinese Academy of Sciences
源URL[http://ir.imr.ac.cn/handle/321006/176620]  
专题金属研究所_中国科学院金属研究所
通讯作者Chen, Xing-Qiu
作者单位1.Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Songshan Lake Mat Lab, Dongguan 523808, Guangdong, Peoples R China
4.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China
5.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China
6.Inner Mongolia Univ, Sch Phys Sci & Technol, Hohhot 010021, Peoples R China
7.Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China
推荐引用方式
GB/T 7714		 Wang, Lei,Jiang, Yi,Liu, Jiaxi,et al. Two-dimensional obstructed atomic insulators with fractional corner charge in the MA2Z4 family[J]. PHYSICAL REVIEW B,2022,106(15):6.
APA Wang, Lei.,Jiang, Yi.,Liu, Jiaxi.,Zhang, Shuai.,Li, Jiangxu.,...&Chen, Xing-Qiu.(2022).Two-dimensional obstructed atomic insulators with fractional corner charge in the MA2Z4 family.PHYSICAL REVIEW B,106(15),6.
MLA Wang, Lei,et al."Two-dimensional obstructed atomic insulators with fractional corner charge in the MA2Z4 family".PHYSICAL REVIEW B 106.15(2022):6.

入库方式： OAI收割

来源：金属研究所

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