Comprehensive scan for nonmagnetic Weyl semimetals with nonlinear optical response

Abstract

As the development of topological band theory, comprehensive databases about time reversal and crystalline symmetries protected nonmagnetic topological materials were developed via first-principles calculations recently. However, owing to the low symmetry requirement of Weyl points, the symmetry-based topological indicator cannot be applied to Weyl semimetals (WSMs). Hitherto, the WSMs with Weyl points in arbitrary positions are still absent in 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 Fermi level based on the total experimental noncentrosymmetric crystal structures in the Inorganic Crystal Structure Database (ICSD). Totally 46 Weyl semimetals were discovered to have nearly clean Fermi surface and Weyl points near Fermi level within 300 meV, and 9 of them are chiral structures which may host the quantized circular photogalvanic effect. In addition, the nonlinear optical response is studied and giant shift current is explored in the end. Besides nonmagnetic WSMs, our powerful tools can also be used in the discovery of magnetic topological materials.

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Cited by in corpus (20)

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• First Principles Calculations for Topological Quantum Materials
• Colossal switchable photocurrents in topological Janus transition metal dichalcogenides
• Magnetic Weyl semimetal in K${}_2$Mn${}_3$(AsO${}_4$)${}_3$ with the minimum number of Weyl points
• Role of time reversal symmetry and tilting in circular photogalvanic responses
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• Two-dimensional Weyl points and nodal lines in pentagonal materials and their optical response
• Switchable Topological Phase Transition and Novel Nonlinear Optical Properties in ReC2H Monolayer
• High-throughput screening for Weyl Semimetals with S${}_4$ Symmetry
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• Discovering two-dimensional magnetic topological insulators by machine learning
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• Pressure-induced creation and annihilation of Weyl points in Td- and 1T"-Mo0.5W0.5Te2
• Sixfold fermion near the Fermi level in cubic PtBi2
• Direct observation of a photoinduced topological phase transition in Bi-doped (Pb,Sn)Se
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• Magnetic topological Weyl fermions in half-metallic In${}_2$CoSe${}_4$