Mott versus hybridization gap in the low-temperature phase of 1T-TaSâ‚‚
JSON Export
{
"updated": "2022-11-18T16:54:35.537291+00:00",
"id": "1516",
"metadata": {
"id": "1516",
"status": "published",
"_files": [
{
"description": "Data used to produce the figures contained in the publication. Plain text format.",
"size": 140962733,
"key": "Archive.zip",
"checksum": "md5:d16d0c0ab003ce4e5912f009904dbc93"
}
],
"contributors": [
{
"givennames": "Francesco",
"familyname": "Petocchi",
"affiliations": [
"Department of Physics, University of Fribourg, 1700 Fribourg, Switzerland"
],
"email": "francesco.petocchi@unifr.ch"
},
{
"givennames": "Christopher W.",
"familyname": "Nicholson",
"affiliations": [
"Department of Physics, University of Fribourg, 1700 Fribourg, Switzerland"
]
},
{
"givennames": "Bjoern",
"familyname": "Salzmann",
"affiliations": [
"Department of Physics, University of Fribourg, 1700 Fribourg, Switzerland"
]
},
{
"givennames": "Diego",
"familyname": "Pasquier",
"affiliations": [
"Institute of Physics, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland"
]
},
{
"givennames": "Oleg",
"familyname": "Yazyev",
"affiliations": [
"Institute of Physics, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland"
]
},
{
"givennames": "Claude",
"familyname": "Monney",
"affiliations": [
"Department of Physics, University of Fribourg, 1700 Fribourg, Switzerland"
]
},
{
"givennames": "Philipp",
"familyname": "Werner",
"affiliations": [
"Department of Physics, University of Fribourg, 1700 Fribourg, Switzerland"
],
"email": "philipp.werner@unifr.ch"
}
],
"conceptrecid": "1515",
"doi": "10.24435/materialscloud:v6-nk",
"references": [
{
"url": "https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.129.016402",
"citation": "F. Petocchi, Phys. Rev. Lett. 129, 016402 (2022)",
"comment": "Paper in which the method is described",
"type": "Journal reference",
"doi": "https://doi.org/10.1103/PhysRevLett.129.016402"
}
],
"title": "Mott versus hybridization gap in the low-temperature phase of 1T-TaS\u2082",
"publication_date": "Nov 18, 2022, 17:54:35",
"description": "We address the long-standing problem of the ground state of 1T-TaS\u2082 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.",
"mcid": "2022.150",
"edited_by": 576,
"version": 1,
"is_last": true,
"owner": 279,
"license_addendum": null,
"keywords": [
"Transition metal dichalcogenides",
"DMFT",
"first principles",
"MARVEL/DD5"
],
"_oai": {
"id": "oai:materialscloud.org:1516"
},
"license": "Creative Commons Attribution 4.0 International"
},
"revision": 7,
"created": "2022-10-31T22:36:50.894698+00:00"
}