期刊
CARBON
卷 133, 期 -, 页码 39-43出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.carbon.2018.03.003
关键词
Carbon; Nodal line semimetal; Ab initio calculations
资金
- National Natural Science Foundation of China [11674364, 11674369]
- Strategic Priority Research Program of the Chinese Academy of Sciences [XDB07000000]
- National Key Research and Development Program of China [2016YFA0300600]
- Korea Institute of Science and Technology [2Z04882, 2E28000]
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 (D-2H(19)) 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. (C) 2018 Elsevier Ltd. All rights reserved.
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