DFT molecular dynamics and free energy analysis of a charge density wave surface system

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dc.contributor.author Trabada, Daniel G.
dc.contributor.author Mendieta-Moreno, Jesús I.
dc.contributor.author Soler-Polo, Diego
dc.contributor.author Flores, Fernando
dc.contributor.author Ortega, José
dc.contributor.other UAM. Departamento de Física Teórica de la Materia Condensada es_ES
dc.date.accessioned 2019-12-12T11:17:52Z
dc.date.available 2019-12-12T11:17:52Z
dc.date.issued 2019-06-15
dc.identifier.citation Applied Surface Science 479 (2019): 260-264 en_US
dc.identifier.issn 0169-4332 (print) en_US
dc.identifier.issn 1873-5584 (online) en_US
dc.identifier.uri http://hdl.handle.net/10486/689550
dc.description This Accepted Manuscript will be available for reuse under a CC BY-NC-ND licence after 24 months of embargo period en_US
dc.description.abstract The K/Si(111):B 3×3 surface, with one K atom per 3×3 unit cell, is considered a prototypical case of a surface Mott phase at room temperature. Our Density Functional Theory (DFT) Molecular Dynamics (MD) and free energy calculations show, however, a 23×3 Charge Density Wave (CDW) ground state. Our analysis shows that at room temperature the K atoms easily diffuse along the lines of a honeycomb network on the surface and that the 3×3 phase appears as the result of the dynamical fluctuations between degenerate CDW states. DFT-MD free energy calculations also show a 23×3↔3×3 transition temperature below 90 K. The competing electron-electron and electron-phonon interactions at low temperature are also analyzed; using DFT calculations, we find that the electron-phonon negative-U * is larger than the electron-electron Hubbard U, indicating that the CDW survives at very low temperature en_US
dc.description.sponsorship This work was supported by grant nos. MAT2014-59966-R and MAT2017-88258-R from the Ministerio de Economía, Industria y Competitividad (Spain) en_US
dc.format.extent 13 pag. en_US
dc.format.mimetype application/pdf en
dc.language.iso eng en
dc.publisher Elsevier B.V es_ES
dc.relation.ispartof Applied Surface Science en_US
dc.rights © 2019 Elsevier B.V. es_ES
dc.subject.other Alkali diffusion en_US
dc.subject.other Charge Density Wave en_US
dc.subject.other Density Functional Theory en_US
dc.subject.other Free energy en_US
dc.subject.other Molecular Dynamics en_US
dc.subject.other Mott insulator en_US
dc.title DFT molecular dynamics and free energy analysis of a charge density wave surface system en_US
dc.type article en
dc.subject.eciencia Física es_ES
dc.date.embargoend 2021-06-15
dc.relation.publisherversion https://doi.org/10.1016/j.apcatb.2018.12.061 es_ES
dc.identifier.doi 10.1016/j.apsusc.2019.02.020 es_ES
dc.identifier.publicationfirstpage 260 es_ES
dc.identifier.publicationlastpage 264 es_ES
dc.identifier.publicationvolume 479 es_ES
dc.relation.projectID Gobierno de España. MAT2014-59966-R es_ES
dc.relation.projectID Gobierno de España. MAT2017-88258-R es_ES
dc.type.version info:eu-repo/semantics/acceptedVersion en
dc.rights.cc Reconocimiento – NoComercial – SinObraDerivada es_ES
dc.rights.accessRights embargoedAccess en
dc.authorUAM González Trabada, Daniel (264402)
dc.authorUAM Mendieta Moreno, Jesús Ignacio (262774)
dc.authorUAM Soler Polo, Diego Manuel (281242)
dc.authorUAM Flores Sintas, Fernando (259773)
dc.authorUAM Ortega Mateo, José (259235)

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