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research article

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

Petocchi, Francesco
•
Nicholson, Christopher W.
•
Salzmann, Bjoern
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June 30, 2022
Physical Review Letters

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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Type
research article
DOI
10.1103/PhysRevLett.129.016402
Web of Science ID

WOS:000824649700002

Author(s)
Petocchi, Francesco
•
Nicholson, Christopher W.
•
Salzmann, Bjoern
•
Pasquier, Diego  
•
Yazyev, Oleg, V  
•
Monney, Claude
•
Werner, Philipp
Date Issued

2022-06-30

Publisher

AMER PHYSICAL SOC

Published in
Physical Review Letters
Volume

129

Issue

1

Article Number

016402

Subjects

Physics, Multidisciplinary

•

Physics

•

charge-density waves

•

state

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
C3MP  
Available on Infoscience
August 1, 2022
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/189639
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