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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]
  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.
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
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.
@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}
}

Journal Article:
Free Publicly Available Full Text
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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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Works referenced in this record:

Superconductivity in Boron-Doped Carbon Nanotubes
journal, October 2010

  • Haruyama, J.; Matsudaira, M.; Reppert, J.
  • Journal of Superconductivity and Novel Magnetism, Vol. 24, Issue 1-2
  • DOI: 10.1007/s10948-010-0906-6

Superconductivity at 39 K in magnesium diboride
journal, March 2001

  • Nagamatsu, Jun; Nakagawa, Norimasa; Muranaka, Takahiro
  • Nature, Vol. 410, Issue 6824
  • DOI: 10.1038/35065039

Transition temperature of strong-coupled superconductors reanalyzed
journal, August 1975


Pseudopotentials and Total Energy Calculations
journal, January 1982


Unconventional superconductivity in magic-angle graphene superlattices
journal, March 2018


Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

  • Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea
  • Reviews of Modern Physics, Vol. 73, Issue 2
  • DOI: 10.1103/RevModPhys.73.515

Superconductivity at 33 K in CsxRbyC60
journal, July 1991

  • Tanigaki, K.; Ebbesen, T. W.; Saito, S.
  • Nature, Vol. 352, Issue 6332
  • DOI: 10.1038/352222a0

Novel phase of carbon, ferromagnetism, and conversion into diamond
journal, December 2015

  • Narayan, Jagdish; Bhaumik, Anagh
  • Journal of Applied Physics, Vol. 118, Issue 21
  • DOI: 10.1063/1.4936595

Simulating the effect of boron doping in superconducting carbon
journal, February 2018


Superconducting properties of homoepitaxial CVD diamond
journal, April 2007


The pseudopotential-density functional method applied to nanostructures
journal, March 2000


QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Magnetism in amorphous carbon
journal, July 2018


High-Temperature Superconductivity in Boron-Doped Q-Carbon
journal, May 2017


Simulated annealing of silicon atom clusters in Langevin molecular dynamics
journal, July 1986


Signature of high T c above 25 K in high quality superconducting diamond
journal, February 2015

  • Okazaki, Hiroyuki; Wakita, Takanori; Muro, Takayuki
  • Applied Physics Letters, Vol. 106, Issue 5
  • DOI: 10.1063/1.4907411

Momentum-space formalism for the total energy of solids
journal, November 1979


Inhomogeneous Electron Gas
journal, November 1964


Finite-difference-pseudopotential method: Electronic structure calculations without a basis
journal, February 1994


PARSEC – the pseudopotential algorithm for real-space electronic structure calculations: recent advances and novel applications to nano-structures
journal, April 2006

  • Kronik, Leeor; Makmal, Adi; Tiago, Murilo L.
  • physica status solidi (b), Vol. 243, Issue 5
  • DOI: 10.1002/pssb.200541463

Superconductivity in diamond
journal, April 2004

  • Ekimov, E. A.; Sidorov, V. A.; Bauer, E. D.
  • Nature, Vol. 428, Issue 6982
  • DOI: 10.1038/nature02449

Ground State of the Electron Gas by a Stochastic Method
journal, August 1980


Discovery of High-Temperature Superconductivity ( T c = 55 K) in B-Doped Q-Carbon
journal, October 2016


Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981


Electron-phonon interactions from first principles
journal, February 2017


Superconductivity in Thin Films of Boron-Doped Carbon Nanotubes
journal, July 2008


Superconductivity in the intercalated graphite compounds C6Yb and C6Ca
journal, September 2005

  • Weller, Thomas E.; Ellerby, Mark; Saxena, Siddharth S.
  • Nature Physics, Vol. 1, Issue 1
  • DOI: 10.1038/nphys0010

Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems
journal, August 2008


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Efficient pseudopotentials for plane-wave calculations
journal, January 1991


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