Comprehensive scan for nonmagnetic Weyl semimetals with nonlinear optical response

doi:10.1038/s41524-020-0301-1

	Comprehensive scan for nonmagnetic Weyl semimetals with nonlinear optical response
	Xu, Qiunan 1; Zhang, Yang 1,2; Koepernik, Klaus 2; Shi, Wujun1,3 ; van den Brink, Jeroen 2; Felser, Claudia 1,4; Sun, Yan 1
	2020-04-03
发表期刊	NPJ COMPUTATIONAL MATERIALS
EISSN	2057-3960
卷号	6 期号:1
发表状态	已发表
DOI	10.1038/s41524-020-0301-1
摘要	First-principles calculations have recently been used to develop comprehensive databases of nonmagnetic topological materials that are protected by time-reversal or crystalline symmetry. However, owing to the low symmetry requirement of Weyl points, a symmetry-based approach to identifying topological states cannot be applied to Weyl semimetals (WSMs). To date, WSMs with Weyl points in arbitrary positions are absent from the well-known databases. In this work, we develop an efficient algorithm to search for Weyl points automatically and establish a database of nonmagnetic WSMs with Weyl points near the Fermi level based on the experimental non-centrosymmetric crystal structures in the Inorganic Crystal Structure Database (ICSD). In total, 46 Weyl semimetals were discovered to have nearly clean Fermi surfaces and Weyl points within 300 meV of the Fermi level. Nine of them are chiral structures which may exhibit the quantized circular photogalvanic effect. In addition, the nonlinear optical response is studied and the giant shift current is explored. Besides nonmagnetic WSMs, our powerful tools can also be used in the discovery of magnetic topological materials.
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收录类别	SCI ; SCIE ; EI
语种	英语
资助项目	Wurzburg-Dresden Cluster of Excellence on Complexity and Topology in Quantum Matter - ct.qmat (EXC 2147)[39085490]
WOS研究方向	Chemistry ; Materials Science
WOS类目	Chemistry, Physical ; Materials Science, Multidisciplinary
WOS记录号	WOS:000525172200002
出版者	NATURE PUBLISHING GROUP
EI入藏号	20201608427310
EI主题词	Calculations ; Crystal structure ; Database systems ; Fermi level ; Nanocrystalline materials ; Topology
EI分类号	Database Systems:723.3 ; Nonlinear Optics:741.1.1 ; Nanotechnology:761 ; Mathematics:921 ; Combinatorial Mathematics, Includes Graph Theory, Set Theory:921.4 ; Atomic and Molecular Physics:931.3 ; Crystal Lattice:933.1.1
WOS关键词	TOPOLOGICAL INSULATORS ; CATALOG
原始文献类型	Article
引用统计
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/119378
专题	硬x射线自由电子激光装置项目物质科学与技术学院
通讯作者	Sun, Yan
作者单位	1.Max Planck Inst Chem Phys Solids, D-01187 Dresden, Germany 2.Leibniz Inst Solid State & Mat Res, D-01069 Dresden, Germany 3.ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 200031, Peoples R China 4.Harvard Univ, Fac Arts & Sci, Ctr Nanoscale Syst, 11 Oxford St,LISE 308, Cambridge, MA 02138 USA
推荐引用方式 GB/T 7714	Xu, Qiunan,Zhang, Yang,Koepernik, Klaus,et al. Comprehensive scan for nonmagnetic Weyl semimetals with nonlinear optical response[J]. NPJ COMPUTATIONAL MATERIALS,2020,6(1).
APA	Xu, Qiunan.,Zhang, Yang.,Koepernik, Klaus.,Shi, Wujun.,van den Brink, Jeroen.,...&Sun, Yan.(2020).Comprehensive scan for nonmagnetic Weyl semimetals with nonlinear optical response.NPJ COMPUTATIONAL MATERIALS,6(1).
MLA	Xu, Qiunan,et al."Comprehensive scan for nonmagnetic Weyl semimetals with nonlinear optical response".NPJ COMPUTATIONAL MATERIALS 6.1(2020).