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

Petocchi, Francesco; Nicholson, Christopher W.; Salzmann, Bjoern; Pasquier, Diego; Yazyev, Oleg V.; Monney, Claude; Werner, Philipp

doi:10.1103/PhysRevLett.129.016402

Item

ITEM ACTIONSEXPORT

Add to Basket

Please note that a newer version of this item is available:
https://pure.mpg.de/pubman/item/item_3396170_4

DetailsSummary

Released

Journal Article

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

MPS-Authors

/persons/resource/persons61173

Nicholson, Christopher W.
Physical Chemistry, Fritz Haber Institute, Max Planck Society;
Department of Physics, University of Fribourg;

External Resource

No external resources are shared

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

PhysRevLett.129.016402.pdf
(Publisher version), 971KB

Supplementary Material (public)

There is no public supplementary material available

Citation

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.

Cite as: https://hdl.handle.net/21.11116/0000-000A-C250-0

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.