Heavy boron doping in superconducting carbon materials

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

doi:10.1103/physrevmaterials.4.054801

Title: Heavy boron doping in superconducting carbon materials

Abstract

Here we examine physical properties of heavily boron-doped sp³-hybridized carbon allotropes: cubic diamond, hexagonal diamond, and body centered tetragonal C₄. The structural similarity between cubic diamond and hexagonal diamond leads to similar responses to substitutional boron doping. On the other hand, body centered tetragonal C₄ exhibits distinct structural and electronic properties because of its characteristic structure. Our study also shows that the superconducting transition temperatures up to 60 K are possible in heavily doped carbon materials despite their various atomistic structures.

Authors:

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

Univ. of Texas, Austin, TX (United States)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division

Publication Date:: Mon May 04 00:00:00 EDT 2020

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Science Foundation (NSF)

OSTI Identifier:: 1737616

Grant/Contract Number:: AC02-05CH11231; FG02-06ER46286; DMR-1926004

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Materials

Additional Journal Information:: Journal Volume: 4; Journal Issue: 5; Journal ID: ISSN 2475-9953

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; superconductivity; diamond; first-principles calculations

Citation Formats


                    Sakai, Yuki, Chelikowsky, James R., and Cohen, Marvin L. Heavy boron doping in superconducting carbon materials.  United States: N. p., 2020. 
Web.  doi:10.1103/physrevmaterials.4.054801.

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                    Sakai, Yuki, Chelikowsky, James R., & Cohen, Marvin L. Heavy boron doping in superconducting carbon materials.  United States.  https://doi.org/10.1103/physrevmaterials.4.054801

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                    Sakai, Yuki, Chelikowsky, James R., and Cohen, Marvin L. Mon .  
"Heavy boron doping in superconducting carbon materials".  United States.  https://doi.org/10.1103/physrevmaterials.4.054801.  https://www.osti.gov/servlets/purl/1737616.

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@article{osti_1737616,

  title        = {Heavy boron doping in superconducting carbon materials},

  author       = {Sakai, Yuki and Chelikowsky, James R. and Cohen, Marvin L.},

  abstractNote = {Here we examine physical properties of heavily boron-doped sp3-hybridized carbon allotropes: cubic diamond, hexagonal diamond, and body centered tetragonal C4. The structural similarity between cubic diamond and hexagonal diamond leads to similar responses to substitutional boron doping. On the other hand, body centered tetragonal C4 exhibits distinct structural and electronic properties because of its characteristic structure. Our study also shows that the superconducting transition temperatures up to 60 K are possible in heavily doped carbon materials despite their various atomistic structures.},

  doi          = {10.1103/physrevmaterials.4.054801},

  journal      = {Physical Review Materials},

  number       = 5,

  volume       = 4,

  place        = {United States},

  year         = {Mon May 04 00:00:00 EDT 2020},

  month        = {Mon May 04 00:00:00 EDT 2020}

}

Copy to clipboard

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Similar Records

Title: Heavy boron doping in superconducting carbon materials

Abstract

Citation Formats

Superconductivity in Boron-Doped Carbon Nanotubes journal, October 2010

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

Pseudopotentials and Total Energy Calculations journal, January 1982

Helical microtubules of graphitic carbon journal, November 1991

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

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

Superhard Monoclinic Polymorph of Carbon journal, April 2009

Superconductivity at 33 K in CsxRbyC60 journal, July 1991

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

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

Superconducting properties of homoepitaxial CVD diamond journal, April 2007

Electric Field Effect in Atomically Thin Carbon Films journal, October 2004

C60: Buckminsterfullerene journal, November 1985

Magnetism in amorphous carbon journal, July 2018

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

Electronic properties of B-C-N ternary kagome lattices journal, April 2015

Low-Temperature Phase Transformation from Graphite to s p 3 Orthorhombic Carbon journal, February 2011

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

New one-dimensional conductors: Graphitic microtubules journal, March 1992

Carbon Kagome Lattice and Orbital-Frustration-Induced Metal-Insulator Transition for Optoelectronics journal, August 2014

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

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

Small rings and amorphous tetrahedral carbon journal, January 1999

Body-Centered Tetragonal C 4 : A Viable s p 3 Carbon Allotrope journal, March 2010

Inhomogeneous Electron Gas journal, November 1964

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

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

Search for near room-temperature superconductivity in B-doped Q-carbon journal, January 2019

Theory of boron aggregates in diamond: First-principles calculations journal, February 2006

Crystal Structure and Pair Potentials: A Molecular-Dynamics Study journal, October 1980

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

Role of atomic coordination on superconducting properties of boron-doped amorphous carbon journal, August 2019

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

Efficient pseudopotentials for plane-wave calculations journal, January 1991

Superconductivity in Boron-Doped Carbon Nanotubes
journal, October 2010

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

Pseudopotentials and Total Energy Calculations
journal, January 1982

Helical microtubules of graphitic carbon
journal, November 1991

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

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

Superhard Monoclinic Polymorph of Carbon
journal, April 2009

Superconductivity at 33 K in CsxRbyC60
journal, July 1991

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

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

Superconducting properties of homoepitaxial CVD diamond
journal, April 2007

Electric Field Effect in Atomically Thin Carbon Films
journal, October 2004

C60: Buckminsterfullerene
journal, November 1985

Magnetism in amorphous carbon
journal, July 2018

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

Electronic properties of B-C-N ternary kagome lattices
journal, April 2015

Low-Temperature Phase Transformation from Graphite to $s p^{3}$ Orthorhombic Carbon
journal, February 2011

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

New one-dimensional conductors: Graphitic microtubules
journal, March 1992

Carbon Kagome Lattice and Orbital-Frustration-Induced Metal-Insulator Transition for Optoelectronics
journal, August 2014

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

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

Small rings and amorphous tetrahedral carbon
journal, January 1999

Body-Centered Tetragonal $C_{4}$ : A Viable $s p^{3}$ Carbon Allotrope
journal, March 2010

Inhomogeneous Electron Gas
journal, November 1964

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

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

Search for near room-temperature superconductivity in B-doped Q-carbon
journal, January 2019

Theory of boron aggregates in diamond: First-principles calculations
journal, February 2006

Crystal Structure and Pair Potentials: A Molecular-Dynamics Study
journal, October 1980

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

Role of atomic coordination on superconducting properties of boron-doped amorphous carbon
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Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Efficient pseudopotentials for plane-wave calculations
journal, January 1991