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  Identification of the Mott Insulating Charge Density Wave State in 1T−TaS2

Shin, D., Tancogne-Dejean, N., Zhang, J., Okyay, M. S., Rubio, A., & Park, N. (2021). Identification of the Mott Insulating Charge Density Wave State in 1T−TaS2. Physical Review Letters, 126(19): 196406. doi:10.1103/PhysRevLett.126.196406.

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PhysRevLett.126.196406.pdf (Publisher version), 2MB
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Supplemental Material: "We provide the discussions about ACBN0 method with generalized orbital basis set, derivative discontinuity and generation of the generalized orbital basis set."
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https://arxiv.org/abs/2104.00346 (Preprint)
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 Creators:
Shin, D.1, 2, Author              
Tancogne-Dejean, N.1, 2, Author              
Zhang, J.1, 2, Author              
Okyay, M. S.3, Author
Rubio, A.1, 2, 4, 5, Author              
Park, N.3, Author
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Center for Free-Electron Laser Science, ou_persistent22              
3Department of Physics, Ulsan National Institute of Science and Technology (UNIST), ou_persistent22              
4Nano-Bio Spectroscopy Group, Departamento de Fisica de Materiales, Universidad del Pas Vasco, ou_persistent22              
5Center for Computational Quantum Physics (CCQ), The Flatiron Institute, ou_persistent22              

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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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Language(s): eng - English
 Dates: 2020-12-022021-04-152021-05-132021-05-14
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: arXiv: 2104.00346
DOI: 10.1103/PhysRevLett.126.196406
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Grant ID : 886291
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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Title: Physical Review Letters
  Abbreviation : Phys. Rev. Lett.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Physical Society
Pages: - Volume / Issue: 126 (19) Sequence Number: 196406 Start / End Page: - Identifier: ISSN: 0031-9007
CoNE: https://pure.mpg.de/cone/journals/resource/954925433406_1