Carbon network evolution from dimers to sheets in superconducting ytrrium dicarbide under pressure
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Publication Date
2018Journal Title
Communications Chemistry
ISSN
2399-3669
Publisher
Springer Science and Business Media LLC
Volume
1
Number
85
Type
Article
This Version
VoR
Metadata
Show full item recordCitation
Feng, X., Lu, S., Pickard, C., Liu, H., Redfern, S., & Ma, Y. (2018). Carbon network evolution from dimers to sheets in superconducting ytrrium dicarbide under pressure. Communications Chemistry, 1 (85) https://doi.org/10.1038/s42004-018-0085-0
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.
Sponsorship
NERC (NE/P012167/1)
EPSRC (EP/P022596/1)
Funder references
Natural Environment Research Council (NE/P012167/1)
Royal Society (WM150023)
Engineering and Physical Sciences Research Council (EP/P022596/1)
Identifiers
External DOI: https://doi.org/10.1038/s42004-018-0085-0
This record's URL: https://www.repository.cam.ac.uk/handle/1810/289287
Rights
Attribution 4.0 International, Attribution 4.0 International
Licence URL: http://creativecommons.org/licenses/by/4.0/
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