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Title: Simulating the effect of boron doping in superconducting carbon

Abstract

This study examines the effect of boron doping in superconducting forms of amorphous carbon. By judiciously optimizing boron substitutional sites in simulated amorphous carbon, we predict a superconducting transition temperature near 37 K at 14% boron concentration. Our findings have direct implications for understanding the recently discovered high-$$T_c$$ superconductivity in Q-carbon.

Authors:
 [1];  [2];  [3]
  1. Univ. of Texas, Austin, TX (United States). Center for Computational Materials, Inst. for Computational Engineering and Sciences
  2. Univ. of Texas, Austin, TX (United States). Center for Computational Materials, Inst. for Computational Engineering and Sciences, Dept. of Chemical Engineering, and Dept. of Physics
  3. Univ. of California, Berkeley, CA (United States). Dept. of Physics; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1544330
Alternate Identifier(s):
OSTI ID: 1419093
Grant/Contract Number:  
FG02-06ER46286; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 97; Journal Issue: 5; 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

Sakai, Yuki, Chelikowsky, James R., and Cohen, Marvin L. Simulating the effect of boron doping in superconducting carbon. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.97.054501.
Sakai, Yuki, Chelikowsky, James R., & Cohen, Marvin L. Simulating the effect of boron doping in superconducting carbon. United States. doi:10.1103/PhysRevB.97.054501.
Sakai, Yuki, Chelikowsky, James R., and Cohen, Marvin L. Thu . "Simulating the effect of boron doping in superconducting carbon". United States. doi:10.1103/PhysRevB.97.054501. https://www.osti.gov/servlets/purl/1544330.
@article{osti_1544330,
title = {Simulating the effect of boron doping in superconducting carbon},
author = {Sakai, Yuki and Chelikowsky, James R. and Cohen, Marvin L.},
abstractNote = {This study examines the effect of boron doping in superconducting forms of amorphous carbon. By judiciously optimizing boron substitutional sites in simulated amorphous carbon, we predict a superconducting transition temperature near 37 K at 14% boron concentration. Our findings have direct implications for understanding the recently discovered high-$T_c$ superconductivity in Q-carbon.},
doi = {10.1103/PhysRevB.97.054501},
journal = {Physical Review B},
number = 5,
volume = 97,
place = {United States},
year = {2018},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 3 works
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Figures / Tables:

FIG. 1 FIG. 1: (a) Ball-and-stick model of amorphous carbon. Gray and orange spheres represent 3-fold and 4-fold coordinated carbon atoms, respectively. (b) Radial distribution function of amorphous carbon. (c) Density of states (in states/spin/Ry/cell) of undoped amorphous carbon (red solid line) and its projection onto $p$-orbital of 3-fold coordinated carbon atomsmore » (blue dashed line). The vertical dashed line at 0 eV indicates the Fermi level. A Gaussian broadening width and energy grid of 0.05 eV is used.« less

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.