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

Abstract

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¯2 1c, P4 32 12, P2 1/c, and C2 symmetry, respectively. These carbon polymorphs have large 32-atom unit cells in all-sp 3 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.

Authors:
 [1];  [1];  [1];  [2]
  1. Chinese Academy of Sciences (CAS), Beijing (China)
  2. Univ. of Nevada, Las Vegas, NV (United States)
Publication Date:
Research Org.:
Univ. of Nevada, Las Vegas, NV (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1332455
Alternate Identifier(s):
OSTI ID: 1330737
Grant/Contract Number:  
NA0001982
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 94; Journal Issue: 17; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Li, Zhen -Zhen, Wang, Jian -Tao, Xu, Li -Fang, and Chen, Changfeng. Ab initio prediction of superdense tetragonal and monoclinic polymorphs of carbon. United States: N. p., 2016. Web. doi:10.1103/PhysRevB.94.174102.
Li, Zhen -Zhen, Wang, Jian -Tao, Xu, Li -Fang, & Chen, Changfeng. Ab initio prediction of superdense tetragonal and monoclinic polymorphs of carbon. United States. doi:10.1103/PhysRevB.94.174102.
Li, Zhen -Zhen, Wang, Jian -Tao, Xu, Li -Fang, and Chen, Changfeng. Wed . "Ab initio prediction of superdense tetragonal and monoclinic polymorphs of carbon". United States. doi:10.1103/PhysRevB.94.174102. https://www.osti.gov/servlets/purl/1332455.
@article{osti_1332455,
title = {Ab initio prediction of superdense tetragonal and monoclinic polymorphs of carbon},
author = {Li, Zhen -Zhen and Wang, Jian -Tao and Xu, Li -Fang and Chen, Changfeng},
abstractNote = {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.},
doi = {10.1103/PhysRevB.94.174102},
journal = {Physical Review B},
number = 17,
volume = 94,
place = {United States},
year = {Wed Nov 02 00:00:00 EDT 2016},
month = {Wed Nov 02 00:00:00 EDT 2016}
}

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Cited by: 2 works
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Works referenced in this record:

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