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

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Intrinsic Magnetic Topological Insulator State Induced by the Jahn-Teller Effect. / Petrov, E. K.; Ernst, A.; Menshchikova, T.; Chulkov, E.

In: Journal of Physical Chemistry Letters, Vol. 12, No. 37, 13.09.2021, p. 9076-9085.

Research output: Contribution to journal › Article › peer-review

Author

Petrov, E. K. ; Ernst, A. ; Menshchikova, T. ; Chulkov, E. / Intrinsic Magnetic Topological Insulator State Induced by the Jahn-Teller Effect. In: Journal of Physical Chemistry Letters. 2021 ; Vol. 12, No. 37. pp. 9076-9085.

BibTeX

@article{9247c0b884d949728fbe0eed48b8106c,

title = "Intrinsic Magnetic Topological Insulator State Induced by the Jahn-Teller Effect",

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 pseudoJahn-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.",

keywords = "TOTAL-ENERGY CALCULATIONS, DISTORTION, STABILITY, MOLECULES, TRANSPORT, SCHEMES, METALS",

author = "Petrov, {E. K.} and A. Ernst and T. Menshchikova and E. Chulkov",

note = "Publisher Copyright: {\textcopyright} 2021 American Chemical Society",

year = "2021",

month = sep,

day = "13",

doi = "10.1021/acs.jpclett.1c02396",

language = "English",

volume = "12",

pages = "9076--9085",

journal = "Journal of Physical Chemistry Letters",

issn = "1948-7185",

publisher = "American Chemical Society",

number = "37",

}

RIS

TY - JOUR

T1 - Intrinsic Magnetic Topological Insulator State Induced by the Jahn-Teller Effect

AU - Petrov, E. K.

AU - Ernst, A.

AU - Menshchikova, T.

AU - Chulkov, E.

PY - 2021/9/13

Y1 - 2021/9/13

N2 - 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 pseudoJahn-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.

AB - 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 pseudoJahn-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.

KW - TOTAL-ENERGY CALCULATIONS

KW - DISTORTION

KW - STABILITY

KW - MOLECULES

KW - TRANSPORT

KW - SCHEMES

KW - METALS

UR - http://www.scopus.com/inward/record.url?scp=85116025064&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/21413ef4-7e5b-30b5-a38b-6085b6b5a947/

U2 - 10.1021/acs.jpclett.1c02396

DO - 10.1021/acs.jpclett.1c02396

M3 - Article

VL - 12

SP - 9076

EP - 9085

JO - Journal of Physical Chemistry Letters

JF - Journal of Physical Chemistry Letters

SN - 1948-7185

IS - 37

ER -

ID: 88189892