Identification of the Mott Insulating Charge Density Wave State in 1TTaS2

Dongbin Shin, Nicolas Tancogne-Dejean, Jin Zhang, Mahmut Sait Okyay, Angel Rubio, and Noejung Park
Phys. Rev. Lett. 126, 196406 – Published 13 May 2021; Erratum Phys. Rev. Lett. 128, 029902 (2022)
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Abstract

We investigate the low-temperature charge density wave (CDW) state of bulk TaS2 with a fully self-consistent density-functional theory with the Hubbard U potential, over which the controversy has remained unresolved regarding the out-of-plane metallic band. By examining the innate structure of the Hubbard U potential, we reveal that the conventional use of atomic-orbital basis could seriously misevaluate the electron correlation in the CDW state. By adopting a generalized basis, covering the whole David star, we successfully reproduce the Mott insulating nature with the layer-by-layer antiferromagnetic order. Similar consideration should be applied for description of the electron correlation in molecular solid.

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  • Received 2 December 2020
  • Accepted 15 April 2021

DOI:https://doi.org/10.1103/PhysRevLett.126.196406

© 2021 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Erratum

Erratum: Identification of the Mott Insulating Charge Density Wave State in 1TTaS2 [Phys. Rev. Lett. 126, 196406 (2021)]

Dongbin Shin, Nicolas Tancogne-Dejean, Jin Zhang, Mahmut Sait Okyay, Angel Rubio, and Noejung Park
Phys. Rev. Lett. 128, 029902 (2022)

Authors & Affiliations

Dongbin Shin1, Nicolas Tancogne-Dejean1, Jin Zhang1, Mahmut Sait Okyay2, Angel Rubio1,3,4,*, and Noejung Park2,†

  • 1Max Planck Institute for the Structure and Dynamics of Matter and Center for Free-Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg, Germany
  • 2Department of Physics, Ulsan National Institute of Science and Technology (UNIST), UNIST-gil 50, Ulsan 44919, Korea
  • 3Nano-Bio Spectroscopy Group, Departamento de Fsica de Materiales, Universidad del Pas Vasco, 20018 San Sebastian, Spain
  • 4Center for Computational Quantum Physics (CCQ), The Flatiron Institute, 162 Fifth Avenue, New York, New York 10010, USA

  • *angel.rubio@mpsd.mpg.de
  • noejung@unist.ac.kr

Comments & Replies

Comment on “Identification of the Mott Insulating Charge Density Wave State in 1TTaS2

Diego Pasquier
Phys. Rev. Lett. 131, 059601 (2023)

Shin et al. Reply:

Dongbin Shin, Nicolas Tancogne-Dejean, Jin Zhang, Mahmut Sait Okyay, Angel Rubio, and Noejung Park
Phys. Rev. Lett. 131, 059602 (2023)

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Vol. 126, Iss. 19 — 14 May 2021

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