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  Intrinsic magnetic topological insulator state induced by the Jahn-Teller effect

Petrov, E. K., Ernst, A., Menshchikova V, T., & Chulkov V, E. (2021). Intrinsic magnetic topological insulator state induced by the Jahn-Teller effect. The Journal of Physical Chemistry Letters, 12(37), 9076-9085. doi:10.1021/acs.jpclett.1c02396.

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https://doi.org/10.1021/acs.jpclett.1c02396 (Publisher version)
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 Creators:
Petrov, E. K.1, Author
Ernst, A.2, Author              
Menshchikova V, T.1, Author
Chulkov V, E.1, Author
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1external, ou_persistent22              
2Max Planck Institute of Microstructure Physics, Max Planck Society, ou_2415691              

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Free keywords: TOTAL-ENERGY CALCULATIONS; DISTORTION; STABILITY; MOLECULES; TRANSPORT; SCHEMES; METALSChemistry; Science & Technology - Other Topics; Materials Science; Physics;
 Abstract: 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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Language(s): eng - English
 Dates: 2021-09-132021-09-23
 Publication Status: Published in print
 Pages: 10
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
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Title: The Journal of Physical Chemistry Letters
  Abbreviation : J. Phys. Chem. Lett.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 12 (37) Sequence Number: - Start / End Page: 9076 - 9085 Identifier: ISSN: 1948-7185
CoNE: https://pure.mpg.de/cone/journals/resource/1948-7185