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Title: Body-centered orthorhombic C 16 : A novel topological node-line semimetal

We identify by ab initio calculations a novel topological semimetal carbon phase in all-sp 2 bonding networks with a 16-atom body-centered orthorhombic unit cell, termed bco-C 16. Total-energy calculations show that bco-C 16 is comparable to solid fcc-C 60 in energetic stability, and phonon and molecular dynamics simulations confirm its dynamical stability. This all-sp 2 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-C 16 is a topological node-line semimetal with a single nodal ring. Lastly, these findings establish a novel carbon phase with intriguing structural and electronic properties of fundamental significance and practical interest.
Authors:
 [1] ;  [2] ;  [1] ;  [2] ;  [3] ;  [4]
  1. Chinese Academy of Sciences (CAS), Beijing (China)
  2. Chinese Academy of Sciences (CAS), Beijing (China); Collaborative Innovation Center of Quantum Matter, Beijing (China)
  3. Tohoku Univ., Sendai (Japan)
  4. Univ. of Nevada, Las Vegas, NV (United States)
Publication Date:
Grant/Contract Number:
NA0001982; 2011CBA00108; 2013CB921700
Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 116; Journal Issue: 19; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Research Org:
Univ. of Nevada, Las Vegas, NV (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1332453
Alternate Identifier(s):
OSTI ID: 1252589

Wang, Jian -Tao, Weng, Hongming, Nie, Simin, Fang, Zhong, Kawazoe, Yoshiyuki, and Chen, Changfeng. Body-centered orthorhombic C16: A novel topological node-line semimetal. United States: N. p., Web. doi:10.1103/PhysRevLett.116.195501.
Wang, Jian -Tao, Weng, Hongming, Nie, Simin, Fang, Zhong, Kawazoe, Yoshiyuki, & Chen, Changfeng. Body-centered orthorhombic C16: A novel topological node-line semimetal. United States. doi:10.1103/PhysRevLett.116.195501.
Wang, Jian -Tao, Weng, Hongming, Nie, Simin, Fang, Zhong, Kawazoe, Yoshiyuki, and Chen, Changfeng. 2016. "Body-centered orthorhombic C16: A novel topological node-line semimetal". United States. doi:10.1103/PhysRevLett.116.195501. https://www.osti.gov/servlets/purl/1332453.
@article{osti_1332453,
title = {Body-centered orthorhombic C16: A novel topological node-line semimetal},
author = {Wang, Jian -Tao and Weng, Hongming and Nie, Simin and Fang, Zhong and Kawazoe, Yoshiyuki and Chen, Changfeng},
abstractNote = {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. Lastly, these findings establish a novel carbon phase with intriguing structural and electronic properties of fundamental significance and practical interest.},
doi = {10.1103/PhysRevLett.116.195501},
journal = {Physical Review Letters},
number = 19,
volume = 116,
place = {United States},
year = {2016},
month = {5}
}