Body-Centered Orthorhombic C16: A Novel Topological Node-Line Semimetal

Authors

J T. Wang, Institute of Physics, Chinese Academy of SciencesFollow
H Weng, Chinese Institute of Physics
S Nie, Chinese Institute of Physics
Z Fang, Chinese Institute of Physics
Y Kawazoe, Tohoku UniversityFollow
Changfeng Chen, University of Nevada, Las VegasFollow

Document Type

Article

Publication Date

1-1-2016

Publication Title

Physical Review Letters

Volume

116

Issue

19

Abstract

We identify by ab initio calculations a novel topological semimetal carbon phase in all-sp2 bonding networks with a 16-atom body-centered orthorhombic unit cell, termed bco-C16. Total-energy calculations show that bco-C16 is comparable to solid fcc-C60 in energetic stability, and phonon and molecular dynamics simulations confirm its dynamical stability. This all-sp2 carbon allotrope can be regarded as a three-dimensional modification of graphite, and its simulated x-ray diffraction (XRD) pattern matches well a previously unexplained diffraction peak in measured XRD spectra of detonation and chimney soot, indicating its presence in the specimen. Electronic band structure calculations reveal that bco-C16 is a topological node-line semimetal with a single nodal ring. These findings establish a novel carbon phase with intriguing structural and electronic properties of fundamental significance and practical interest. © 2016 American Physical Society.

Language

English

Repository Citation

Wang, J. T., Weng, H., Nie, S., Fang, Z., Kawazoe, Y., Chen, C. (2016). Body-Centered Orthorhombic C16: A Novel Topological Node-Line Semimetal. Physical Review Letters, 116(19),
http://dx.doi.org/10.1103/PhysRevLett.116.195501