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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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Item Permalink: https://hdl.handle.net/21.11116/0000-0008-5233-2 Version Permalink: https://hdl.handle.net/21.11116/0000-000D-8D5E-C
Genre: Journal Article

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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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https://dx.doi.org/10.1103/PhysRevLett.126.196406 (Publisher version)
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https://doi.org/10.1103/PhysRevLett.131.059602 (Supplementary material)
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Shin et al. Reply: (2023)
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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: Issued
 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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Project name : -
Grant ID : 886291
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)
Project name : We acknowledge financial support from the European Research Council (ERC-2015-AdG-694097), the Cluster of Excellence “CUI: Advanced Imaging of Matter” of the Deutsche Forschungsgemeinschaft (DFG)—EXC 2056—project ID 390715994, Grupos Consolidados (IT1249-19), and SFB925 “Light induced dynamics and control of correlated quantum systems.” D. S. is supported by Alexander von Humboldt Foundation. N. P. is supported by National Research Foundation of Korea (NRF-2019R1A2C2089332). J. Z. acknowledges funding received from the European Union Horizon 2020 research and innovation program under Marie Sklodowska-Curie Grant Agreement No. 886291 (PeSD-NeSL).
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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