DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Simulating the effect of boron doping in superconducting carbon

Journal Article · · Physical Review B
 [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

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.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
Grant/Contract Number:
FG02-06ER46286; AC02-05CH11231
OSTI ID:
1544330
Alternate ID(s):
OSTI ID: 1419093
Journal Information:
Physical Review B, Journal Name: Physical Review B Journal Issue: 5 Vol. 97; ISSN 2469-9950; ISSN PRBMDO
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

References (31)

Efficient pseudopotentials for plane-wave calculations journal January 1991
What superconducts in sulfur hydrides under pressure and why journal February 2015
Ab initio simulations of tetrahedral amorphous carbon journal October 1996
Electron-phonon interactions from first principles journal February 2017
Constraints on T c for superconductivity in heavily boron-doped diamond journal February 2008
Superconductivity at 39 K in magnesium diboride journal March 2001
Ground State of the Electron Gas by a Stochastic Method journal August 1980
Momentum-space formalism for the total energy of solids journal November 1979
Novel phase of carbon, ferromagnetism, and conversion into diamond journal December 2015
Density-functional theory study of the microstructure, electronic structure, and optical properties of amorphous carbon journal April 2007
Superconductivity in the intercalated graphite compounds C6Yb and C6Ca journal September 2005
Inhomogeneous Electron Gas journal November 1964
High-Temperature Superconductivity in Boron-Doped Q-Carbon journal May 2017
Pseudopotentials and Total Energy Calculations journal January 1982
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal September 2009
Superconductivity in diamond journal April 2004
Finite-difference-pseudopotential method: Electronic structure calculations without a basis journal February 1994
Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems journal August 2008
Superconductivity at 18 K in potassium-doped C60 journal April 1991
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Boron spectral density and disorder broadening in B-doped diamond journal February 2006
Phonons and related crystal properties from density-functional perturbation theory journal July 2001
Transition temperature of strong-coupled superconductors reanalyzed journal August 1975
PARSEC – the pseudopotential algorithm for real-space electronic structure calculations: recent advances and novel applications to nano-structures journal April 2006
Superconducting properties of homoepitaxial CVD diamond journal April 2007
Ab initio simulations of the structure of amorphous carbon journal January 2000
The pseudopotential-density functional method applied to nanostructures journal March 2000
Superconductivity at 33 K in CsxRbyC60 journal July 1991
Self-interaction correction to density-functional approximations for many-electron systems journal May 1981
Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system journal August 2015
Superconductivity in Graphitic Compounds journal February 1965

Cited By (1)


Similar Records

Heavy boron doping in superconducting carbon materials
Journal Article · 2020 · Physical Review Materials · OSTI ID:1737616

Structure and superconductivity of isotope-enriched boron-doped diamond
Journal Article · 2008 · Science and Technology of Advanced Materials · OSTI ID:960980

Ground-state properties of boron-doped diamond
Journal Article · 2008 · Journal of Experimental and Theoretical Physics · OSTI ID:21242027