Ultrafast relaxation of symmetry-breaking photo-induced atomic forces

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dc.contributor.authorO'Mahony, Shane M.
dc.contributor.authorMurphy-Armando, Felipe
dc.contributor.authorMurray, Éamonn D.
dc.contributor.authorQuerales-Flores, José D.
dc.contributor.authorSavić, Ivana
dc.contributor.authorFahy, Stephen B.
dc.contributor.funderScience Foundation Irelanden
dc.contributor.funderIrish Research Councilen
dc.date.accessioned2019-10-23T04:00:32Z
dc.date.available2019-10-23T04:00:32Z
dc.date.issued2019-08-23
dc.description.abstractWe present a first-principles method for the calculation of the temperature-dependent relaxation of symmetry-breaking atomic driving forces in photoexcited systems. We calculate the phonon-assisted decay of the photoexcited force on the low-symmetry Eg mode following absorption of an ultrafast pulse in Bi, Sb, and As. The force decay lifetimes for Bi and Sb are of the order of 10 fs and in agreement with recent experiments, demonstrating that electron-phonon scattering is the primary mechanism relaxing the symmetry-breaking forces. Calculations for a range of absorbed photon energies suggest that larger amplitude, symmetry-breaking atomic motion may be induced by choosing a pump photon energy which maximizes the product of the initial Eg force and its lifetime. The high-symmetry A1g force undergoes a partial decay to a nonzero constant on similar timescales, which has not yet been measured in experiments. The average imaginary part of the electron self-energy over the photoexcited carrier distribution provides a crude indication of the decay rate of symmetry-breaking forces.en
dc.description.sponsorshipIrish Research Council (Grant No. GOIPG/2015/2784)en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid087401en
dc.identifier.citationO’Mahony, S. M., Murphy-Armando, F., Murray, É. D., Querales-Flores, J. D., Savić, I. and Fahy, S. (2019) 'Ultrafast Relaxation of Symmetry-Breaking Photo-Induced Atomic Forces', Physical Review Letters, 123(8), 087401. (6pp.) DOI: 10.1103/PhysRevLett.123.087401en
dc.identifier.doi10.1103/PhysRevLett.123.087401en
dc.identifier.eissn1079-7114
dc.identifier.endpage6en
dc.identifier.issn0031-9007
dc.identifier.issued8en
dc.identifier.journaltitlePhysical review lettersen
dc.identifier.startpage1en
dc.identifier.urihttps://hdl.handle.net/10468/8819
dc.identifier.volume123en
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.relation.projectinfo:eu-repo/grantAgreement/SFI/SFI Investigator Programme/12/IA/1601/IE/Ultrafast energy dissipation in semimetals and semiconductors: Simulation based on first-principles electronic structure theory/en
dc.relation.urihttps://journals.aps.org/prl/abstract/10.1103/PhysRevLett.123.087401
dc.rights©2019 American Physical Society. All rights reserved.en
dc.subjectElectron relaxationen
dc.subjectElectron-phonon couplingen
dc.subjectPhononsen
dc.subjectPhotoinduced effecten
dc.subjectUltrafast phenomenaen
dc.subjectElemental materialsen
dc.subjectSemimetalsen
dc.subjectBoltzmann theoryen
dc.subjectDensity functional theoryen
dc.subjectOptical absorption spectroscopyen
dc.subjectPhotoexcitationen
dc.titleUltrafast relaxation of symmetry-breaking photo-induced atomic forcesen
dc.typeArticle (peer-reviewed)en
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