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dc.contributor.authorPrentice, Josephen
dc.contributor.authorMonserrat Sanchez, Bartomeuen
dc.contributor.authorNeeds, Richarden
dc.date.accessioned2017-02-14T12:24:29Z
dc.date.accessioned2017-02-28T16:20:33Z
dc.date.available2017-02-14T12:24:29Z
dc.date.available2017-02-28T16:20:33Z
dc.date.issued2017-01-20en
dc.identifier.issn2469-9950
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/262810
dc.description.abstractFirst-principles density functional theory methods are used to investigate the structure, energetics, and vibrational motions of the neutral vacancy defect in diamond. The measured optical absorption spectrum demonstrates that the tetrahedral Td point group symmetry of pristine diamond is maintained when a vacancy defect is present. This is shown to arise from the presence of a dynamic Jahn-Teller distortion that is stabilized by large vibrational anharmonicity. Our calculations further demonstrate that the dynamic Jahn-Teller-distorted structure of Td symmetry is lower in energy than the static Jahn-Teller distorted tetragonal D2d vacancy defect, in agreement with experimental observations. The tetrahedral vacancy structure becomes more stable with respect to the tetragonal structure by increasing temperature. The large anharmonicity arises mainly from quartic vibrations, and is associated with a saddle point of the Born-Oppenheimer surface and a minimum in the free energy. This study demonstrates that the behavior of Jahn-Teller distortions of point defects can be calculated accurately using anharmonic vibrational methods. Our work will open the way for first-principles treatments of dynamic Jahn-Teller systems in condensed matter.
dc.description.sponsorshipWe thank the Engineering and Physical Sciences Research Council (EPSRC) of the UK for financial support (EP/J017639/1). B.M. acknowledges Robinson College, Cambridge, and the Cambridge Philosophical Society for a Henslow Research Fellowship.
dc.language.isoenen
dc.publisherAmerican Physical Society
dc.relation.replaceshttps://www.repository.cam.ac.uk/handle/1810/262508
dc.relation.replaces1810/262508
dc.relation.replaces1810/262334
dc.relation.replaceshttps://www.repository.cam.ac.uk/handle/1810/262334
dc.relation.replaces1810/262334
dc.relation.replaceshttps://www.repository.cam.ac.uk/handle/1810/262334
dc.titleFirst-principles study of the dynamic Jahn-Teller distortion of the neutral vacancy in diamonden
dc.typeArticle
prism.endingPage8
prism.number014108en
prism.publicationDate2017en
prism.publicationNamePhysical Review B - Condensed Matter and Materials Physicsen
prism.startingPage1
prism.volume95en
dc.identifier.doi10.17863/CAM.7770
dc.identifier.doi10.17863/CAM.8099
dcterms.dateAccepted2017-01-03en
rioxxterms.versionofrecord10.1103/PhysRevB.95.014108en
rioxxterms.versionAMen
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2017-01-20en
dc.contributor.orcidPrentice, Joseph [0000-0001-9641-4643]
dc.contributor.orcidMonserrat Sanchez, Bartomeu [0000-0002-4233-4071]
dc.contributor.orcidNeeds, Richard [0000-0002-5497-9440]
dc.identifier.eissn2469-9969
rioxxterms.typeJournal Article/Reviewen
pubs.funder-project-idEPSRC (EP/K014560/1)
pubs.funder-project-idEPSRC (1492220)
pubs.funder-project-idEPSRC (EP/J017639/1)
pubs.funder-project-idEPSRC (EP/P022596/1)
pubs.funder-project-idEPSRC (EP/F032773/1)


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