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Title: Role of atomic coordination on superconducting properties of boron-doped amorphous carbon

Abstract

We study the effect of atomic coordination (orbital hybridization) on superconducting properties of boron-doped amorphous carbon. The ratio of threefold coordinated (sp2-hybridized) and fourfold coordinated (sp3-hybridized) atoms in the system is found to have an impact on their electronic, vibrational, and superconducting properties. Our findings show that a high proportion of fourfold coordination in both carbon and boron atoms is important for realizing a high superconducting transition temperature.

Authors:
 [1];  [1];  [2]
+ Show Author Affiliations
  1. Univ. of Texas, Austin, TX (United States). Center for Computational Materials, Oden Inst. for Computational Engineering and Sciences
  2. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1601649
Alternate Identifier(s):
OSTI ID: 1547954
Grant/Contract Number:  
AC02-05CH11231; FG02-06ER46286
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 8; Journal ID: ISSN 2475-9953
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. Role of atomic coordination on superconducting properties of boron-doped amorphous carbon. United States: N. p., 2019. Web. doi:10.1103/physrevmaterials.3.084802.
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Sakai, Yuki, Chelikowsky, James R., & Cohen, Marvin L. Role of atomic coordination on superconducting properties of boron-doped amorphous carbon. United States. https://doi.org/10.1103/physrevmaterials.3.084802
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Sakai, Yuki, Chelikowsky, James R., and Cohen, Marvin L. Wed . "Role of atomic coordination on superconducting properties of boron-doped amorphous carbon". United States. https://doi.org/10.1103/physrevmaterials.3.084802. https://www.osti.gov/servlets/purl/1601649.
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@article{osti_1601649,
title = {Role of atomic coordination on superconducting properties of boron-doped amorphous carbon},
author = {Sakai, Yuki and Chelikowsky, James R. and Cohen, Marvin L.},
abstractNote = {We study the effect of atomic coordination (orbital hybridization) on superconducting properties of boron-doped amorphous carbon. The ratio of threefold coordinated (sp2-hybridized) and fourfold coordinated (sp3-hybridized) atoms in the system is found to have an impact on their electronic, vibrational, and superconducting properties. Our findings show that a high proportion of fourfold coordination in both carbon and boron atoms is important for realizing a high superconducting transition temperature.},
doi = {10.1103/physrevmaterials.3.084802},
journal = {Physical Review Materials},
number = 8,
volume = 3,
place = {United States},
year = {2019},
month = {8}
}
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Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1103/physrevmaterials.3.084802
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Cited by: 2 works
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Figures / Tables:

FIG. 1 FIG. 1: Kohn-Sham eigenvalues of amorphous carbon with the initial mass density of 3.5 g/cm3 as a function of the number of substituted boron atoms up to eight. Filled yellow circles, green triangles, blue squares, and red stars represent 128th, 127th, 126th, and 125th eigenvalues, respectively. Open sky blue circles,more » cyan triangles, and black squares indicate 124th, 123rd, and 122nd eigenvalues, respectively. The eigenvalues are measured from a reference energy ($\bar{ϵ}$) which is the mean value of eight 120th eigenvalues. For a comparison, a more localized eigenvalue of undoped amorphous carbon is also represented at the leftmost column of the figure.« less
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    Figures / Tables found in this record:

    FIG. 1 (p. 6)figure
    TABLE I (p. 8)table
    FIG. 2 (p. 9)figure
    FIG. 3 (p. 10)figure
    FIG. 4 (p. 11)figure
    FIG. 5 (p. 12)figure
    FIG. 6 (p. 13)figure
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