Ab initio prediction of superdense tetragonal and monoclinic polymorphs of carbon

Li, Zhen -Zhen; Wang, Jian -Tao; Xu, Li -Fang; Chen, Changfeng

doi:10.1103/PhysRevB.94.174102

Title: Ab initio prediction of superdense tetragonal and monoclinic polymorphs of carbon

Journal Article · Wed Nov 02 00:00:00 EDT 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.94.174102· OSTI ID:1332455

Li, Zhen -Zhen ^[1]; Wang, Jian -Tao ^[1]; Xu, Li -Fang ^[1]; Chen, Changfeng ^[2]

Chinese Academy of Sciences (CAS), Beijing (China)
Univ. of Nevada, Las Vegas, NV (United States)

The design and synthesis of three-dimensional denser carbons are one of the hot issues in condensed matter physics because of their fascinating properties. Here we identify by ab initio calculations several tetragonal and monoclinic polymorphs of carbon that adopt the t32, t32*, m32, and m32* structures in P4¯2₁c, P4₃2₁2, P2₁/c, and C2 symmetry, respectively. These carbon polymorphs have large 32-atom unit cells in all-sp³ bonding networks comprising five- and six-membered rings that are dynamically stable, as verified by a phonon mode analysis. Electronic band structure calculations show that they are insulators with band gaps in the range of 5.19–5.41 eV, close to the calculated band gap of 5.34 eV for diamond. Remarkably, these carbon phases possess an extremely high atom number density exceeding that of diamond. Lastly, the present results establish different types of carbon phases and offer insights into their outstanding structural and electronic properties.

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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

OSTI ID:: 1332455

Alternate ID(s):: OSTI ID: 1330737

Journal Information:: Physical Review B, Vol. 94, Issue 17; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 17 works

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