Three-Dimensional Real Space Invariants: Theory and Applications

ORAL

Abstract

In this work, we have developed the three-dimensional real space invariants (3D RSIs) for all the 1,651 Shubnikov space groups (SSGs) with spin-orbit coupling (SOC), including the 230 paramagnetic space groups (SGs) and the 1,421 magnetic space groups (MSGs), and provide the expressions of all the RSIs in the Bilbao Crystallographic Server. The 3D RSIs have allowed for the identification of a special set of 3D topologically trivial insulators which we call Obstructed Atomic Insulators (OAIs), and electrides which we call obstructed metals. Using the theoretical formulation of RSIs, we have performed the high throughput scanning of the Topological Quantum Chemistry database materials and found more than 3300  OAIs. and  5000 obstructed metals. Furthermore, we analyze the potential applications of OAIs and obstructed metals in catalysis and superconductivities.

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Publication: Three-Dimensional Real Space Invariants, Obstructed Atomic Insulators and A New Principle for Active Catalytic Sites. (2021)(submitted)
Yuanfeng Xu, Luis Elcoro, Guowei Li, Zhi-Da Song, Nicolas Regnault, Qun Yang, Yan Sun, Stuart Parkin, Claudia Felser, and B. Andrei Bernevig

Presenters

  • Yuanfeng Xu

    • Max Planck Inst Microstructure
    • Department of Physics, Princeton University

Authors

  • Yuanfeng Xu

    • Max Planck Inst Microstructure
    • Department of Physics, Princeton University

  • Luis Elcoro

    • Department of Condensed Matter Physics, University of the Basque Country UPV/EHU, Apartado 644, 48080 Bilbao, Spain
    • University of the Basque Country UPV/EHU

  • Guowei Li

    • Max Planck Institute for Chemical Physics of Solids

  • Zhida Song

    • Princeton University

  • Nicolas Regnault

    • Princeton University
    • Princeton University, École Normale Supérieure

  • Qun Yang

    • Max Planck Institute for Chemical Physics of Solids

  • Yan Sun

    • Max Planck Institute for Chemical Physics of Solids

  • Stuart S Parkin

    • Max Planck Inst Microstructure
    • Max Planck Institute of Microstructure Physics

  • Claudia Felser

    • Max Planck Institute for Chemical Physic
    • Max Planck Institute for Chemical Physics of Solids, Dresden, Germany
    • Max Planck Institute for Chemical Physics of Solids

  • Andrei B Bernevig

    • Princeton University