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

doi:10.1103/PhysRevB.106.155144

IMR OpenIR

	Two-dimensional obstructed atomic insulators with fractional corner charge in the MA2Z4 family
	Wang, Lei 1,2,3; Jiang, Yi 4,5,6; Liu, Jiaxi 1,2; Zhang, Shuai 4,5,6; Li, Jiangxu 1,2; Liu, Peitao 1; Sun, Yan 1; Weng, Hongming 4,5,6,7; Chen, Xing-Qiu 1,2
通讯作者	Chen, Xing-Qiu(xingqiu.chen@imr.ac.cn)
	2022-10-24
发表期刊	PHYSICAL REVIEW B
ISSN	2469-9950
卷号	106 期号:15 页码:6
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.
资助者	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
DOI	10.1103/PhysRevB.106.155144
收录类别	SCI
语种	英语
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
WOS类目	Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
WOS记录号	WOS:000879512800005
出版者	AMER PHYSICAL SOC
引用统计	被引频次：28[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/321006/176621
专题	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, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China 3.Inner Mongolia Univ, Sch Phys Sci & Technol, Hohhot 010021, Peoples R China 4.Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China 5.Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China 6.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 7.Songshan Lake Mat Lab, Dongguan 523808, Guangdong, 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.