Semimetallic carbon allotrope with a topological nodal line in mixed sp(2)-sp(3) bonding networks

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Graphene is known as a two- dimensional Dirac semimetal, in which electron states are described by the Dirac equation of relativistic quantum mechanics. Three- dimensional analogs of graphene are characterized by Dirac points or lines in momentum space, which are protected by symmetry. Here, we report a novel 3D carbon allotrope belonging to a class of topological nodal line semimetals, discovered using an evolutionary structure search method. The new carbon phase in the monoclinic C2/m space group, termed m-C8, consists of five- membered rings with sp(3) bonding interconnected by sp(2)- bonded carbon networks. Enthalpy calculations reveal that m-C8 is more favorable than recently reported topological semimetallic carbon allotropes, and the dynamic stability of m-C8 is verified by phonon spectra and molecular dynamics simulations. Simulated X-ray diffraction patterns indicate that m-C8 could be one of the unidentified carbon phases observed in detonation shoot. The analysis of electronic properties indicates that m-C8 exhibits a nodal line protected by both inversion and time-reversal symmetries in the absence of spin-orbit coupling and the surface band connecting the projected nodal points. Our results may help design new carbon allotropes with exotic electronic properties.
Publisher
NATURE PUBLISHING GROUP
Issue Date
2017-03
Language
English
Article Type
Article
Keywords

DIRAC SEMIMETAL; PHASE; GRAPHENE; STATE

Citation

NPG ASIA MATERIALS, v.9, pp.e361 - e361

ISSN
1884-4049
DOI
10.1038/am.2017.26
URI
http://hdl.handle.net/10203/223232
Appears in Collection
PH-Journal Papers(저널논문)
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