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Intrinsic Magnetic Topological Insulator State Induced by the Jahn–Teller Effect

  • E. K. Petrov*
    E. K. Petrov
    Tomsk State University, Tomsk, 634050 Russia
    St. Petersburg State University, St. Petersburg, 199034 Russia
    *Email: [email protected]
    More by E. K. Petrov
  • A. Ernst
    A. Ernst
    Institute for Theoretical Physics, Johannes Kepler University, 4040 Linz, Austria
    Max Planck Institute of Microstructure Physics, 06120 Halle, Germany
    More by A. Ernst
  • T. V. Menshchikova
    T. V. Menshchikova
    Tomsk State University, Tomsk, 634050 Russia
  • , and 
  • E. V. Chulkov
    E. V. Chulkov
    Donostia International Physics Center (DIPC), 20018 San Sebastián/Donostia, Spain
    Departamento de Polímeros y Materiales Avanzados: Física, Química y Tecnología, Facultad de Ciencias Químicas, Universidad del País Vasco UPV/EHU, 20080 San Sebastián/Donostia, Basque Country, Spain
    St. Petersburg State University, St. Petersburg, 199034 Russia
Cite this: J. Phys. Chem. Lett. 2021, 12, 37, 9076–9085
Publication Date (Web):September 13, 2021
https://doi.org/10.1021/acs.jpclett.1c02396
Copyright © 2021 American Chemical Society

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    Abstract

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    The Jahn–Teller effect is a geometrical distortion which lowers the system symmetry and lifts orbital degeneracy in molecules and solids. It affects a wide range of properties, including magnetic and band structures. In this work we propose a family of Cr-containing intrinsic magnetic topological insulator materials which are subjected to a pseudo-Jahn–Teller effect—CrBi2Se4, CrBi2Te2Se2, and CrBi2Te4. Using first-principles calculations we study their properties and investigate the impact of Jahn–Teller distortions on the electronic and magnetic properties. We show that these distortions can significantly affect magnetic anisotropy energy and band structure. Without the distortions accounted for, all three of the compounds exhibit a semimetallic band structure. The distortions open a band gap, which in the cases of CrBi2Te2Se2 and CrBi2Te4 is inverted. We also investigate the CrBi2Te2Se2 and CrBi2Te4 surface band structure and demonstrate that the surface states have a topological origin.

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    • Detailed discussion on the ideal crystal structure and SL formation energy, (45,46) calculation details, and methods. (39,47−66) (PDF)

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