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  Comprehensive scan for nonmagnetic Weyl semimetals with nonlinear optical response

Xu, Q., Zhang, Y., Koepernik, K., Shi, W., van den Brink, J., Felser, C., et al. (2020). Comprehensive scan for nonmagnetic Weyl semimetals with nonlinear optical response. npj Computational Materials, 6: 32, pp. 1-7. doi:10.1038/s41524-020-0301-1.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0006-4DB9-4 Version Permalink: http://hdl.handle.net/21.11116/0000-0006-4DBD-0
Genre: Journal Article

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 Creators:
Xu, Qiunan1, Author              
Zhang, Yang1, Author              
Koepernik, Klaus2, Author
Shi, Wujun1, Author              
van den Brink, Jeroen2, Author
Felser, Claudia3, Author              
Sun, Yan1, Author              
Affiliations:
1Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863425              
2External Organizations, ou_persistent22              
3Claudia Felser, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863429              

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Free keywords: Calculations, Crystal structure, Database systems, Fermi level, Nanocrystalline materials, Topology, Arbitrary positions, Crystalline symmetry, First-principles calculation, Inorganic crystal structure database, Non-centrosymmetric crystals, Nonlinear optical response, Photogalvanic effects, Topological materials, Nonlinear optics
 Abstract: 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. © 2020, The Author(s).

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Language(s): eng - English
 Dates: 2020-04-032020-04-03
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: DOI: 10.1038/s41524-020-0301-1
 Degree: -

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Title: npj Computational Materials
  Abbreviation : npj Comput. Mater.
Source Genre: Journal
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Publ. Info: London : Springer Nature
Pages: - Volume / Issue: 6 Sequence Number: 32 Start / End Page: 1 - 7 Identifier: ISSN: 2057-3960
CoNE: https://pure.mpg.de/cone/journals/resource/2057-3960