Orthorhombic Carbon oC24: A Novel Topological Nodal Line Semimetal
- Orthorhombic Carbon oC24: A Novel Topological Nodal Line Semimetal
- 히로시 미즈세키; Zhen-Zhen Li; Jia Chen; Simin Nie; Lifang Xu; Hongming Weng; Jian-Tao Wang
- carbon allotrope; ab initio calculations
- Issue Date
- VOL 133-43
- 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.
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