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Carbon network evolution from dimers to sheets in superconducting ytrrium dicarbide under pressure

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Peer-reviewed

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Article

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Authors

Lu, Siyu 
Pickard, Christopher  ORCID logo  https://orcid.org/0000-0002-9684-5432
Liu, Hanyu 
Redfern, SAT 

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.

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Keywords

34 Chemical Sciences

Journal Title

Communications Chemistry

Conference Name

Journal ISSN

2399-3669
2399-3669

Volume Title

1

Publisher

Springer Science and Business Media LLC
Sponsorship
Natural Environment Research Council (NE/P012167/1)
Royal Society (WM150023)
Engineering and Physical Sciences Research Council (EP/P022596/1)
NERC (NE/P012167/1) EPSRC (EP/P022596/1)