Comprehensive scan for nonmagnetic Weyl semimetals with nonlinear optical response
Xu, Qiunan1; Zhang, Yang1,2; Koepernik, Klaus2; Shi, Wujun1,3; van den Brink, Jeroen2; Felser, Claudia1,4; Sun, Yan1
AbstractFirst-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.
Indexed BySCI ; EI
Funding ProjectWurzburg-Dresden Cluster of Excellence on Complexity and Topology in Quantum Matter - ct.qmat (EXC 2147)[39085490]
WOS Research AreaChemistry ; Materials Science
WOS SubjectChemistry, Physical ; Materials Science, Multidisciplinary
WOS IDWOS:000525172200002
EI Accession Number20201608427310
EI KeywordsCalculations ; Crystal structure ; Database systems ; Fermi level ; Nanocrystalline materials ; Topology
EI Classification NumberDatabase 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
Original Document TypeArticle
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Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Corresponding AuthorSun, Yan
Affiliation1.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
Recommended Citation
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).
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