Body-centered orthorhombic C16: A novel topological node-line semimetal

Wang, Jian -Tao; Weng, Hongming; Nie, Simin; Fang, Zhong; Kawazoe, Yoshiyuki; Chen, Changfeng

doi:10.1103/PhysRevLett.116.195501

Title: Body-centered orthorhombic $C_{16}$ : A novel topological node-line semimetal

Journal Article · Wed May 11 00:00:00 EDT 2016 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.116.195501· OSTI ID:1332453

Wang, Jian -Tao ^[1]; Weng, Hongming ^[2]; Nie, Simin ^[1]; Fang, Zhong ^[2]; Kawazoe, Yoshiyuki ^[3]; Chen, Changfeng ^[4]

Chinese Academy of Sciences (CAS), Beijing (China)
Chinese Academy of Sciences (CAS), Beijing (China); Collaborative Innovation Center of Quantum Matter, Beijing (China)
Tohoku Univ., Sendai (Japan)
Univ. of Nevada, Las Vegas, NV (United States)

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.

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Research Organization:: Univ. of Nevada, Las Vegas, NV (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0001982; 2011CBA00108; 2013CB921700

OSTI ID:: 1332453

Alternate ID(s):: OSTI ID: 1252589

Journal Information:: Physical Review Letters, Vol. 116, Issue 19; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 156 works

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SUPERCONDUCTIVITY AND SUPERFLUIDITY

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

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Title: Body-centered orthorhombic $C_{16}$ : A novel topological node-line semimetal