Orthorhombic carbon oC24: A novel topological nodal line semimetal

We identify by ab initio calculations a stable three-dimensional carbon allotrope that constructed by inserting benzene rings into the carbon-carbon bonds in a previously reported oC8 carbon. This new carbon phase has a 24-atom orthorhombic unit cell in Cmmm (D2H19) symmetry and thus termed oC24. Ph...

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Bibliographic Details
Published in:Carbon (New York) 2018-07, Vol.133, p.39-43
Main Authors: Li, Zhen-Zhen, Chen, Jia, Nie, Simin, Xu, Lifang, Mizuseki, Hiroshi, Weng, Hongming, Wang, Jian-Tao
Format: Article
Language:English
Subjects:
Ab initio calculations
Allotropy
Benzene
Brillouin zones
Carbon
Carbon black
Carbon nanotubes
Dimensional stability
Fermi surfaces
Mathematical analysis
Nodal line semimetal
Polyhedra
Symmetry
Topology
Unit cell
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Summary:We identify by ab initio calculations a stable three-dimensional carbon allotrope that constructed by inserting benzene rings into the carbon-carbon bonds in a previously reported oC8 carbon. This new carbon phase has a 24-atom orthorhombic unit cell in Cmmm (D2H19) symmetry and thus termed oC24. Phonon mode analysis confirms its dynamical stable. Total-energy calculations show that it is energetically stable comparable with (5,5) carbon nanotube. Detailed electronic band calculations reveal that oC24 is a topological node-line semimetal with two mirror-inversion symmetric nodal lines that go through the whole Brillouin zone in bulk and a projected surface flat band around the Fermi level. The present results establish a new type of carbon phases and offer insights into their outstanding structural and electronic properties. [Display omitted]
ISSN:0008-6223
1873-3891
DOI:10.1016/j.carbon.2018.03.003