Semimetallic carbon allotrope with a topological nodal line in mixed sp(2)-sp(3) bonding networks
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Published version
Author(s)
Sung, Ha-Jun
Kim, Sunghyun
Lee, In-Ho
Chang, Kee Joo
Type
Journal Article
Abstract
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 sp3 bonding interconnected by sp2-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.
Date Issued
2017-03-17
Date Acceptance
2017-01-06
Citation
NPG Asia Materials, 2017, 9 (1)
ISSN
1884-4057
Publisher
Springer Nature
Journal / Book Title
NPG Asia Materials
Volume
9
Issue
1
Copyright Statement
© 2017 The Author(s). This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000397296800009&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Technology
Materials Science, Multidisciplinary
Materials Science
DIRAC SEMIMETAL
PHASE
GRAPHENE
STATE
Publication Status
Published
Article Number
e361
Date Publish Online
2017-03-17