Three-Dimensional Real Space Invariants and Obstructed Atomic Insulators: Catalogues and Applications

ORAL

Abstract

Topologically trivial Insulators come into two kinds: Atomic, where the Wannier centers are localized on the atoms, and obstructed atomic, where the Wannier centers are located away from the atoms. The latter, which can exhibit interesting interface states with much larger gaps than the topological insulators, have so far not been classified in 3-dimensions (3-d). Here, we develop the 3-d real space invariants with band representations in 1651 Shubnikov space groups, which include 230 paramagnetic and 1421 magnetic space groups. By applying the RSIs to all the topological trivial insulators in Topological material database (https://www.topologicalquantumchemistry.com), we obtain about 4000 paramagnetic obstructed atomic Insulators (OAI), which should exhibit surface states and filling anomalies. Combined with symmetry analysis, we further filter out hundreds of OAIs with surface topological states such as quantum spin Hall effect and fragile bands and flat bands on the top of the surface. Finally, we comment on several potential applications of the OAIs, including first and foremost, catalysis.

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Presenters

  • Yuanfeng Xu

    • Max Planck Institute of Microstructure Physics
    • Max Planck Institute, Halle, Germany
    • Physics, Max Planck Institute of Microstructure
    • Max Planck Inst Microstructure

Authors

  • Yuanfeng Xu

    • Max Planck Institute of Microstructure Physics
    • Max Planck Institute, Halle, Germany
    • Physics, Max Planck Institute of Microstructure
    • Max Planck Inst Microstructure

  • Luis Elcoro

    • Department of Condensed Matter Physics, University of the Basque Country
    • University of the Basque Country UPV/EHU
    • University of the Basque Country
    • University of the Basque Country, Spain

  • Zhida Song

    • Princeton University

  • Juan Luis Mañes

    • University of the Basque Country UPV/EHU
    • Condensed Matter, University of the Basque Country

  • Maia Garcia Vergniory

    • Donostia International Physics Center
    • Donostia International Physics Center-DIPC
    • Donostia International Physics Center, Spain
    • Donastia nternational Physics Center, San Sebastian, Spain

  • Nicolas Regnault

    • Department of Physics, Princeton University
    • Princeton University
    • Princeton University, CNRS, ENS Paris
    • Princeto University, Princeton, USA

  • Stuart Parkin

    • Max Planck Institute of Microstructure Physics
    • Max Planck Institute for Microstructure Physics,Halle(Saale),Germany
    • Max Planck Inst Microstructure

  • Claudia Felser

    • Max Planck Institute for Chemical Physics of Solids
    • Max Planck Institute for the Chemical Physics of Solids
    • Solid State Chemistry, Max Planck Institute for Chemical Physics of Solids
    • Max Planck Institute, Dresden, Germany
    • Max Planck, Dresden
    • Max Planck Institute for Chemical Physics of Solids, 01187 Dresden
    • Max Planck Institute for Chemical Physics of Solids,

  • Andrei B Bernevig

    • Department of Physics, Princeton University
    • Princeton University
    • Princeto University, Princeton, USA
    • Physics, Princeton University