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  Mott versus Hybridization Gap in the Low-Temperature Phase of 1T−TaS2

Petocchi, F., Nicholson, C. W., Salzmann, B., Pasquier, D., Yazyev, O. V., Monney, C., et al. (2022). Mott versus Hybridization Gap in the Low-Temperature Phase of 1T−TaS2. Physical Review Letters, 129(1): 016402. doi:10.1103/PhysRevLett.129.016402.

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PhysRevLett.129.016402.pdf (Publisher version), 971KB
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PhysRevLett.129.016402.pdf
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 Creators:
Petocchi, Francesco1, Author
Nicholson, Christopher W.1, 2, Author           
Salzmann, Bjoern1, Author
Pasquier, Diego3, Author
Yazyev, Oleg V.3, Author
Monney, Claude1, Author
Werner, Philipp1, Author
Affiliations:
1Department of Physics, University of Fribourg, 1700 Fribourg, Switzerland, ou_persistent22              
2Physical Chemistry, Fritz Haber Institute, Max Planck Society, ou_634546              
3Institute of Physics, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland, ou_persistent22              

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 Abstract: We address the long-standing problem of the ground state of 1T−TaS2 by computing the correlated electronic structure of stacked bilayers using the GW+EDMFT method. Depending on the surface termination, the semi-infinite uncorrelated system is either band insulating or exhibits a metallic surface state. For realistic values of the on-site and inter-site interactions, a Mott gap opens in the surface state, but it is smaller than the gap originating from the bilayer structure. Our results are consistent with recent scanning tunneling spectroscopy measurements for different terminating layers, and with our own photoemission measurements, which indicate the coexistence of spatial regions with different gaps in the electronic spectrum. By comparison to exact diagonalization data, we clarify the interplay between Mott insulating and band insulating behavior in this archetypal layered system.

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Language(s): eng - English
 Dates: 2022-04-072022-02-032022-06-012022-07-01
 Publication Status: Published in print
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevLett.129.016402
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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: 6 Volume / Issue: 129 (1) Sequence Number: 016402 Start / End Page: - Identifier: ISSN: 0031-9007
CoNE: https://pure.mpg.de/cone/journals/resource/954925433406_1