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High-Throughput of Magnetic Topological Materials Using Topological Magnetic Quantum Chemistry

ORAL

Abstract

Using magnetic band theory and topological indices obtained from Topological Magnetic Quantum Chemistry (TMQC), we have performed the first high-throughput of about 500 magnetic topological materials and have discovered over 100 magnetic enforced semimetals and topological insulators. This knowledge is crucial for correct ab-initio calculations of the materials' band structure, which we have performed for each of those compounds including complete phase diagrams at different values of Hubbard potential in LDA+U. Using an in-house code for finding the magnetic band representations at high symmetry points, we then feed this data into the topological machinery of TMQC to determined the topological materials, as well as the obstructed atomic limits. We then pick several candidates for showcasing new topological physics and analyze the topological trends in the materials upon varying interactions.

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Presenters

  • Yuanfeng Xu

    Max Planck Institute of Microstructure Physics

Authors

  • Yuanfeng Xu

    Max Planck Institute of Microstructure Physics

  • Zhida Song

    Chinese Academy of Sciences,Institute of Physics, Princeton University, Department of Physics, Princeton University, Physics, Princeton University, Department of Physics, Princeton university, Physics department, Princeton University

  • Luis Elcoro

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

  • Maia Vergniory

    Donostia International Physics Center

  • Nicolas Regnault

    Ecole Normale Superieure, Princeton University, Department of Physics, Princeton university, Physics department, Princeton University

  • Yulin Chen

    Oxford University, University of Oxford, Physics, University of Oxford, Tsinghua University, Department of Physics, Oxford university, Clarendon Laboratory, Department of Physics, University of Oxford, Department of Physics, University of Oxford

  • Claudia Felser

    Solid State Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Institute for Chemical Physics of Solids, Max-Planck Institute for Chemical Physics of Solids, Max-Planck-Institute for Chemical Physics of Solids, Chemical Physics of Solids, Max Planck Institute, MPI, Dresden

  • Andrei Bernevig

    Physics, Princeton University, Princeton Center for Theoretical Science, Princeton University, Princeton University, Department of Physics, Princeton university, Physics department, Princeton University