First-principles calculation of femtosecond symmetry-breaking atomic forces in photoexcited Bismuth

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dc.contributor.authorMurray, Éamonn D.
dc.contributor.authorFahy, Stephen B.
dc.contributor.funderEuropean Commission
dc.contributor.funderScience Foundation Ireland
dc.date.accessioned2017-09-04T09:02:30Z
dc.date.available2017-09-04T09:02:30Z
dc.date.issued2015
dc.description.abstractWe present a first-principles method for the calculation of the polarization-dependent atomic forces resulting from optical excitation in a solid. We calculate the induced force driving the E-g phonon mode in bismuth immediately after absorption of polarized light. When radiation with polarization perpendicular to the c axis is absorbed, the photoexcited charge density breaks the threefold rotational symmetry, leading to an atomic force component perpendicular to the axis. We calculate the initial excited electronic distribution as a function of photon energy and polarization and find the resulting atomic force components parallel and perpendicular to the axis. The magnitude of the calculated force is in excellent agreement with that derived from recent measurements of the amplitude of E-g atomic motion and the decay time of several femtoseconds for the driving force.en
dc.description.sponsorshipScience Foundation Ireland (12/1A/1601)en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid55502
dc.identifier.citationMurray, É. D. and Fahy, S. (2015) 'First-principles calculation of femtosecond symmetry-breaking atomic forces in photoexcited bismuth', Physical Review Letters, 114(5), 055502 (5pp). doi: 10.1103/PhysRevLett.114.055502en
dc.identifier.doi10.1103/PhysRevLett.114.055502
dc.identifier.issn0031-9007
dc.identifier.issn1079-7114
dc.identifier.issued5
dc.identifier.journaltitlePhysical Review Lettersen
dc.identifier.urihttps://hdl.handle.net/10468/4612
dc.identifier.volume114
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.relation.projectinfo:eu-repo/grantAgreement/EC/FP7::SP3::PEOPLE/329695/EU/Ultrafast energy transfer and dissipation in electronically excited materials: calculations from first principles/ULTRADEX
dc.relation.urihttps://journals.aps.org/prl/abstract/10.1103/PhysRevLett.114.055502
dc.rights© 2015, American Physical Societyen
dc.subjectCoherent phononsen
dc.subjectExcitationen
dc.subjectSemiconductorsen
dc.subjectScatteringen
dc.subjectTelluriumen
dc.titleFirst-principles calculation of femtosecond symmetry-breaking atomic forces in photoexcited Bismuthen
dc.typeArticle (peer-reviewed)en
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