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dc.contributor.authorFeng, Xiaolei
dc.contributor.authorLu, Siyu
dc.contributor.authorPickard, Christopher
dc.contributor.authorLiu, Hanyu
dc.contributor.authorRedfern, Simon
dc.contributor.authorMa, Yanming
dc.date.accessioned2019-02-12T11:00:08Z
dc.date.available2019-02-12T11:00:08Z
dc.date.issued2018-11-20
dc.identifier.issn2399-3669
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/289287
dc.description.abstractCarbon-bearing compounds display intriguing structural diversity, due to variations in hybrid bonding of carbon. Here, first- principles calculations and unbiased structure searches on yttrium dicarbide at pressure reveal four new structures with varying carbon polymerisation , in addition to the experimentally-obsersed high- temperature low-pressure I4/mmm dimer phase. At low pressures, a metallic C2/m phase (four-member single chain carbide) is stable, which transforms into a Pnma phase (single chain carbide) upon increasing pressure, with further transformation to an Immm structure (double chain carbide) at 54 GPa and then to a P6/mmm phase (sheet carbide) at 267 GPa. Yttrium dicarbide is structurally diverse, with carbon bonded as dimers (at lowest pressure), four- member single chains, infinite single chains, double chains and eventually sheet structures on compression. Electron-phonon coupling calculations indicate that the high-pressure phases are superconducting. Our results aid the understanding and design of new superconductors and illuminate pressure-induced carbon polymerisation in carbides.
dc.description.sponsorshipNERC (NE/P012167/1) EPSRC (EP/P022596/1)
dc.publisherSpringer Science and Business Media LLC
dc.rightsAttribution 4.0 International
dc.rightsAttribution 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titleCarbon network evolution from dimers to sheets in superconducting ytrrium dicarbide under pressure
dc.typeArticle
prism.number85
prism.publicationNameCommunications Chemistry
prism.volume1
dc.identifier.doi10.17863/CAM.36548
dcterms.dateAccepted2018-10-25
rioxxterms.versionofrecord10.1038/s42004-018-0085-0
rioxxterms.versionVoR
rioxxterms.licenseref.urihttp://creativecommons.org/licenses/by/4.0/
rioxxterms.licenseref.startdate2018-10-25
dc.contributor.orcidFeng, Xiaolei [0000-0003-4410-4576]
dc.contributor.orcidPickard, Christopher [0000-0002-9684-5432]
dc.contributor.orcidRedfern, Simon [0000-0001-9513-0147]
dc.identifier.eissn2399-3669
dc.publisher.urlhttps://www.nature.com/articles/s42004-018-0085-0#article-info
rioxxterms.typeJournal Article/Review
pubs.funder-project-idNatural Environment Research Council (NE/P012167/1)
pubs.funder-project-idRoyal Society (WM150023)
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/P022596/1)
cam.issuedOnline2018-11-20
dc.identifier.urlhttps://www.nature.com/articles/s42004-018-0085-0#article-info


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Attribution 4.0 International
Except where otherwise noted, this item's licence is described as Attribution 4.0 International