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dc.contributor.author | Guster, Bogdan | es_ES |
dc.contributor.author | Pruneda, Miguel | es_ES |
dc.contributor.author | Ordejón, Pablo | es_ES |
dc.contributor.author | Canadell, Enric | es_ES |
dc.contributor.author | Pouget, Jean-Paul | es_ES |
dc.date.accessioned | 2020-05-28T12:03:07Z | - |
dc.date.available | 2020-05-28T12:03:07Z | - |
dc.date.issued | 2020-05-27 | - |
dc.identifier.citation | Journal of Physics - Condensed Matter 32(34): 345701 (2020) | es_ES |
dc.identifier.issn | 0953-8984 | - |
dc.identifier.uri | http://hdl.handle.net/10261/212472 | - |
dc.description.abstract | We report the first-principles DFT calculation of the electron–hole Lindhard response function of the (TMTSF)2PF6 Bechgaard salt using the real triclinic low-temperature structure. The Lindhard response is found to change considerably with temperature. Near the 2kF spin density wave (SDW) instability it has the shape of a broad triangular plateau as a result of the multiple nesting associated with the warped quasi-one-dimensional Fermi surface. The evolution of the 2kF broad maximum as well as the effect of pressure and deuteration is calculated and analyzed. The thermal dependence of the electron–hole coherence length deduced from these calculations compares very well with the experimental thermal evolution of the 2kF bond order wave correlation length. The existence of a triangular plateau of maxima in the low-temperature electron–hole Lindhard response of (TMTSF)2PF6 should favor a substantial mixing of q-dependent fluctuations which can have important consequences in understanding the phase diagram of the 2kF SDW ground state, the mechanism of superconductivity and the magneto-transport of this paradigmatic quasi-one-dimensional material. The first-principles DFT Lindhard response provides a very accurate and unbiased approach to the low-temperature instabilities of (TMTSF)2PF6 which can take into account in a simple way 3D effects and subtle structural variations, thus providing a very valuable tool in understanding the remarkable physics of molecular conductors | es_ES |
dc.description.sponsorship | This work was supported by Spanish MINECO (the Severo Ochoa Centers of Excellence Program under Grants No. SEV-2017-0706 and SEV-2015-0496), Spanish MICIU, AEI and EU FEDER (Grants No. PGC2018-096955-B-C43 and No. PGC2018-096955-B-C44), Generalitat de Catalunya (Grant No. 2017SGR1506 and the CERCA Program), and the European Union MaX Center of Excellence (EU-H2020 Grant No. 824143). C Bourbonnais and G Montambaux are thanked for a critical reading of the manuscript and D Jérome for useful discussions before this work. | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | Institute of Physics (Great Britain) | es_ES |
dc.relation | info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/SEV-2017-0706 | es_ES |
dc.relation | info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/SEV-2015-0496 | es_ES |
dc.relation | info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-096955-B-C43 | es_ES |
dc.relation | info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-096955-B-C44 | es_ES |
dc.relation | info:eu-repo/grantAgreement/EC/H2020/824143 | es_ES |
dc.relation | PGC2018-096955-B-C43/AEI/10.13039/501100011033 | - |
dc.relation | PGC2018-096955-B-C44/AEI/10.13039/501100011033 | - |
dc.relation | SEV-2017-0706/AEI/10.13039/501100011033 | - |
dc.relation.isversionof | Postprint | es_ES |
dc.rights | openAccess | en_EN |
dc.subject | Bechgaard salts | es_ES |
dc.subject | Spin density waves | es_ES |
dc.subject | Density functional theory | es_ES |
dc.subject | Lindhard response function | es_ES |
dc.title | Fermi surface electron–hole instability of the (TMTSF)2PF6 Bechgaard salt revealed by the first-principles Lindhard response function | es_ES |
dc.type | artículo | es_ES |
dc.description.peerreviewed | Peer reviewed | es_ES |
dc.relation.publisherversion | http://dx.doi.org/10.1088/1361-648X/ab8522 | es_ES |
dc.embargo.terms | 2021-05-27 | es_ES |
dc.contributor.funder | Ministerio de Economía y Competitividad (España) | es_ES |
dc.contributor.funder | Ministerio de Ciencia, Innovación y Universidades (España) | es_ES |
dc.contributor.funder | Agencia Estatal de Investigación (España) | es_ES |
dc.contributor.funder | European Commission | es_ES |
dc.contributor.funder | Generalitat de Catalunya | es_ES |
dc.relation.csic | Sí | es_ES |
oprm.item.hasRevision | no ko 0 false | * |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003329 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100011033 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100000780 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100002809 | es_ES |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.cerifentitytype | Publications | - |
item.languageiso639-1 | en | - |
item.grantfulltext | open | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | With Fulltext | - |
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