Carbon network evolution from dimers to sheets in superconducting ytrrium dicarbide under pressure
dc.contributor.author | Feng, Xiaolei | |
dc.contributor.author | Lu, Siyu | |
dc.contributor.author | Pickard, Christopher | |
dc.contributor.author | Liu, Hanyu | |
dc.contributor.author | Redfern, Simon | |
dc.contributor.author | Ma, Yanming | |
dc.date.accessioned | 2019-02-12T11:00:08Z | |
dc.date.available | 2019-02-12T11:00:08Z | |
dc.date.issued | 2018-11-20 | |
dc.identifier.issn | 2399-3669 | |
dc.identifier.uri | https://www.repository.cam.ac.uk/handle/1810/289287 | |
dc.description.abstract | Carbon-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.sponsorship | NERC (NE/P012167/1) EPSRC (EP/P022596/1) | |
dc.publisher | Springer Science and Business Media LLC | |
dc.rights | Attribution 4.0 International | |
dc.rights | Attribution 4.0 International | |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
dc.title | Carbon network evolution from dimers to sheets in superconducting ytrrium dicarbide under pressure | |
dc.type | Article | |
prism.number | 85 | |
prism.publicationName | Communications Chemistry | |
prism.volume | 1 | |
dc.identifier.doi | 10.17863/CAM.36548 | |
dcterms.dateAccepted | 2018-10-25 | |
rioxxterms.versionofrecord | 10.1038/s42004-018-0085-0 | |
rioxxterms.version | VoR | |
rioxxterms.licenseref.uri | http://creativecommons.org/licenses/by/4.0/ | |
rioxxterms.licenseref.startdate | 2018-10-25 | |
dc.contributor.orcid | Feng, Xiaolei [0000-0003-4410-4576] | |
dc.contributor.orcid | Pickard, Christopher [0000-0002-9684-5432] | |
dc.contributor.orcid | Redfern, Simon [0000-0001-9513-0147] | |
dc.identifier.eissn | 2399-3669 | |
dc.publisher.url | https://www.nature.com/articles/s42004-018-0085-0#article-info | |
rioxxterms.type | Journal Article/Review | |
pubs.funder-project-id | Natural Environment Research Council (NE/P012167/1) | |
pubs.funder-project-id | Royal Society (WM150023) | |
pubs.funder-project-id | Engineering and Physical Sciences Research Council (EP/P022596/1) | |
cam.issuedOnline | 2018-11-20 | |
dc.identifier.url | https://www.nature.com/articles/s42004-018-0085-0#article-info |
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