Comprehensive scan for nonmagnetic Weyl semimetals with nonlinear optical response

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

  • Qiunan Xu - , Max Planck Institute for Chemical Physics of Solids (Author)
  • Yang Zhang - , Chair of Solid State Theory, Max Planck Institute for Chemical Physics of Solids, Leibniz Institute for Solid State and Materials Research Dresden (Author)
  • Klaus Koepernik - , Leibniz Institute for Solid State and Materials Research Dresden (Author)
  • Wujun Shi - , Max Planck Institute for Chemical Physics of Solids, ShanghaiTech University (Author)
  • Jeroen van den Brink - , Clusters of Excellence ct.qmat: Complexity and Topology in Quantum Matter, Chair of Solid State Theory, Leibniz Institute for Solid State and Materials Research Dresden (Author)
  • Claudia Felser - , Max Planck Institute for Chemical Physics of Solids, Harvard University (Author)
  • Yan Sun - , Max Planck Institute for Chemical Physics of Solids (Author)

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.

Details

Original languageEnglish
Article number32
Journalnpj computational materials
Volume6
Issue number1
Publication statusPublished - 1 Dec 2020
Peer-reviewedYes