Simulating the effect of boron doping in superconducting carbon

Sakai, Yuki; Chelikowsky, James R.; Cohen, Marvin L.

doi:10.1103/PhysRevB.97.054501

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:

Sakai, Yuki ^[1]; Chelikowsky, James R. ^[2]; Cohen, Marvin L. ^[3]

Univ. of Texas, Austin, TX (United States). Center for Computational Materials, Inst. for Computational Engineering and Sciences
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
Univ. of California, Berkeley, CA (United States). Dept. of Physics; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division

Publication Date:: Thu Feb 01 00:00:00 EST 2018

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.

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                    Sakai, Yuki, Chelikowsky, James R., & Cohen, Marvin L. Simulating the effect of boron doping in superconducting carbon.  United States.  https://doi.org/10.1103/PhysRevB.97.054501

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                    Sakai, Yuki, Chelikowsky, James R., and Cohen, Marvin L. Thu .  
"Simulating the effect of boron doping in superconducting carbon".  United States.  https://doi.org/10.1103/PhysRevB.97.054501.  https://www.osti.gov/servlets/purl/1544330.

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@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         = {Thu Feb 01 00:00:00 EST 2018},

  month        = {Thu Feb 01 00:00:00 EST 2018}

}

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https://doi.org/10.1103/PhysRevB.97.054501

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Cited by: 15 works

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Figures / Tables:

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 »

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Works referencing / citing this record:

Structure–property correlations in phase-pure B-doped Q-carbon high-temperature superconductor with a record T _c = 55 K
journal, January 2019

Bhaumik, Anagh; Narayan, Jagdish
Nanoscale, Vol. 11, Issue 18
DOI: 10.1039/c9nr00562e

Figures / Tables found in this record:

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

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Similar Records

Title: Simulating the effect of boron doping in superconducting carbon

Abstract

Citation Formats

Figures / Tables:

Superconductivity at 39 K in magnesium diboride journal, March 2001

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

Pseudopotentials and Total Energy Calculations journal, January 1982

Density-functional theory study of the microstructure, electronic structure, and optical properties of amorphous carbon journal, April 2007

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

Superconductivity at 33 K in CsxRbyC60 journal, July 1991

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

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

Ab initio simulations of the structure of amorphous carbon journal, January 2000

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

Ab initio simulations of tetrahedral amorphous carbon journal, October 1996

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

Superconductivity at 18 K in potassium-doped C60 journal, April 1991

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

Superconductivity in diamond journal, April 2004

Constraints on T c for superconductivity in heavily boron-doped diamond journal, February 2008

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

Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system journal, August 2015

What superconducts in sulfur hydrides under pressure and why journal, February 2015

Superconductivity in Graphitic Compounds journal, February 1965

Electron-phonon interactions from first principles journal, February 2017

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

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

Boron spectral density and disorder broadening in B-doped diamond journal, February 2006

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

Efficient pseudopotentials for plane-wave calculations journal, January 1991

Structure–property correlations in phase-pure B-doped Q-carbon high-temperature superconductor with a record T c = 55 K journal, January 2019

Superconductivity at 39 K in magnesium diboride
journal, March 2001

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

Pseudopotentials and Total Energy Calculations
journal, January 1982

Density-functional theory study of the microstructure, electronic structure, and optical properties of amorphous carbon
journal, April 2007

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

Superconductivity at 33 K in CsxRbyC60
journal, July 1991

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

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

Ab initio simulations of the structure of amorphous carbon
journal, January 2000

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

Ab initio simulations of tetrahedral amorphous carbon
journal, October 1996

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

Superconductivity at 18 K in potassium-doped C60
journal, April 1991

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

Superconductivity in diamond
journal, April 2004

Constraints on $T_{c}$ for superconductivity in heavily boron-doped diamond
journal, February 2008

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

Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system
journal, August 2015

What superconducts in sulfur hydrides under pressure and why
journal, February 2015

Superconductivity in Graphitic Compounds
journal, February 1965

Electron-phonon interactions from first principles
journal, February 2017

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

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

Boron spectral density and disorder broadening in B-doped diamond
journal, February 2006

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

Efficient pseudopotentials for plane-wave calculations
journal, January 1991

Structure–property correlations in phase-pure B-doped Q-carbon high-temperature superconductor with a record T _c = 55 K
journal, January 2019