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

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dc.contributor.author Murray, Éamonn D.
dc.contributor.author Fahy, Stephen B.
dc.date.accessioned 2017-09-04T09:02:30Z
dc.date.available 2017-09-04T09:02:30Z
dc.date.issued 2015
dc.identifier.citation Murray, 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.114.055502 en
dc.identifier.volume 114
dc.identifier.issued 5
dc.identifier.issn 0031-9007
dc.identifier.issn 1079-7114
dc.identifier.uri http://hdl.handle.net/10468/4612
dc.identifier.doi 10.1103/PhysRevLett.114.055502
dc.description.abstract We 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.sponsorship Science Foundation Ireland (12/1A/1601) en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society en
dc.relation.uri https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.114.055502
dc.rights © 2015, American Physical Society en
dc.subject Coherent phonons en
dc.subject Excitation en
dc.subject Semiconductors en
dc.subject Scattering en
dc.subject Tellurium en
dc.title First-principles calculation of femtosecond symmetry-breaking atomic forces in photoexcited Bismuth en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Eamonn Murray, Tyndall National Institute, University College Cork, Cork, Ireland. +353-21-490-3000. Email: eamonn.murray@tyndall.ie en
dc.internal.availability Full text available en
dc.description.version Published Version en
dc.internal.wokid WOS:000349249500012
dc.contributor.funder European Commission
dc.contributor.funder Science Foundation Ireland
dc.description.status Peer reviewed en
dc.identifier.journaltitle Physical Review Letters en
dc.internal.IRISemailaddress eamonn.murray@tyndall.ie en
dc.identifier.articleid 55502
dc.relation.project info:eu-repo/grantAgreement/EC/FP7::SP3::PEOPLE/329695/EU/Ultrafast energy transfer and dissipation in electronically excited materials: calculations from first principles/ULTRADEX


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