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

Journal Article · 01 February 2018 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.97.054501 · OSTI ID:1544330

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

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.

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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, Vol. 97, Issue 5; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 15 works

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References (30)

Superconductivity at 39 K in magnesium diboride Nagamatsu, Jun; Nakagawa, Norimasa; Muranaka, Takahiro Nature, Vol. 410, Issue 6824 https://doi.org/10.1038/35065039	journal	March 2001
Transition temperature of strong-coupled superconductors reanalyzed Allen, P. B.; Dynes, R. C. Physical Review B, Vol. 12, Issue 3 https://doi.org/10.1103/PhysRevB.12.905	journal	August 1975
Pseudopotentials and Total Energy Calculations Cohen, Marvin L. Physica Scripta, Vol. T1 https://doi.org/10.1088/0031-8949/1982/T1/001	journal	January 1982
Density-functional theory study of the microstructure, electronic structure, and optical properties of amorphous carbon Han, Jiecai; Gao, Wei; Zhu, Jiaqi Physical Review B, Vol. 75, Issue 15 https://doi.org/10.1103/PhysRevB.75.155418	journal	April 2007
Phonons and related crystal properties from density-functional perturbation theory Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea Reviews of Modern Physics, Vol. 73, Issue 2 https://doi.org/10.1103/RevModPhys.73.515	journal	July 2001
Superconductivity at 33 K in CsxRbyC60 Tanigaki, K.; Ebbesen, T. W.; Saito, S. Nature, Vol. 352, Issue 6332 https://doi.org/10.1038/352222a0	journal	July 1991
Novel phase of carbon, ferromagnetism, and conversion into diamond Narayan, Jagdish; Bhaumik, Anagh Journal of Applied Physics, Vol. 118, Issue 21 https://doi.org/10.1063/1.4936595	journal	December 2015
Superconducting properties of homoepitaxial CVD diamond Takano, Y.; Takenouchi, T.; Ishii, S. Diamond and Related Materials, Vol. 16, Issue 4-7 https://doi.org/10.1016/j.diamond.2007.01.027	journal	April 2007
The pseudopotential-density functional method applied to nanostructures Chelikowsky, James R. Journal of Physics D: Applied Physics, Vol. 33, Issue 8 https://doi.org/10.1088/0022-3727/33/8/201	journal	March 2000
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Ab initio simulations of the structure of amorphous carbon McCulloch, D. G.; McKenzie, D. R.; Goringe, C. M. Physical Review B, Vol. 61, Issue 3 https://doi.org/10.1103/PhysRevB.61.2349	journal	January 2000
High-Temperature Superconductivity in Boron-Doped Q-Carbon Bhaumik, Anagh; Sachan, Ritesh; Narayan, Jagdish ACS Nano, Vol. 11, Issue 6 https://doi.org/10.1021/acsnano.7b01294	journal	May 2017
Ab initio simulations of tetrahedral amorphous carbon Marks, N. A.; McKenzie, D. R.; Pailthorpe, B. A. Physical Review B, Vol. 54, Issue 14 https://doi.org/10.1103/PhysRevB.54.9703	journal	October 1996
Momentum-space formalism for the total energy of solids Ihm, J.; Zunger, A.; Cohen, M. L. Journal of Physics C: Solid State Physics, Vol. 12, Issue 21 https://doi.org/10.1088/0022-3719/12/21/009	journal	November 1979
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Finite-difference-pseudopotential method: Electronic structure calculations without a basis Chelikowsky, James R.; Troullier, N.; Saad, Y. Physical Review Letters, Vol. 72, Issue 8 https://doi.org/10.1103/PhysRevLett.72.1240	journal	February 1994
Superconductivity at 18 K in potassium-doped C60 Hebard, A. F.; Rosseinsky, M. J.; Haddon, R. C. Nature, Vol. 350, Issue 6319 https://doi.org/10.1038/350600a0	journal	April 1991
PARSEC – the pseudopotential algorithm for real-space electronic structure calculations: recent advances and novel applications to nano-structures Kronik, Leeor; Makmal, Adi; Tiago, Murilo L. physica status solidi (b), Vol. 243, Issue 5 https://doi.org/10.1002/pssb.200541463	journal	April 2006
Superconductivity in diamond Ekimov, E. A.; Sidorov, V. A.; Bauer, E. D. Nature, Vol. 428, Issue 6982 https://doi.org/10.1038/nature02449	journal	April 2004
Constraints on T c for superconductivity in heavily boron-doped diamond Moussa, Jonathan E.; Cohen, Marvin L. Physical Review B, Vol. 77, Issue 6 https://doi.org/10.1103/PhysRevB.77.064518	journal	February 2008
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system Drozdov, A. P.; Eremets, M. I.; Troyan, I. A. Nature, Vol. 525, Issue 7567 https://doi.org/10.1038/nature14964	journal	August 2015
What superconducts in sulfur hydrides under pressure and why Bernstein, N.; Hellberg, C. Stephen; Johannes, M. D. Physical Review B, Vol. 91, Issue 6 https://doi.org/10.1103/PhysRevB.91.060511	journal	February 2015
Superconductivity in Graphitic Compounds Hannay, N. B.; Geballe, T. H.; Matthias, B. T. Physical Review Letters, Vol. 14, Issue 7 https://doi.org/10.1103/PhysRevLett.14.225	journal	February 1965
Electron-phonon interactions from first principles Giustino, Feliciano Reviews of Modern Physics, Vol. 89, Issue 1 https://doi.org/10.1103/RevModPhys.89.015003	journal	February 2017
Superconductivity in the intercalated graphite compounds C6Yb and C6Ca Weller, Thomas E.; Ellerby, Mark; Saxena, Siddharth S. Nature Physics, Vol. 1, Issue 1 https://doi.org/10.1038/nphys0010	journal	September 2005
Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems Natan, Amir; Benjamini, Ayelet; Naveh, Doron Physical Review B, Vol. 78, Issue 7 https://doi.org/10.1103/PhysRevB.78.075109	journal	August 2008
Boron spectral density and disorder broadening in B-doped diamond Lee, K. -W.; Pickett, W. E. Physical Review B, Vol. 73, Issue 7 https://doi.org/10.1103/PhysRevB.73.075105	journal	February 2006
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Efficient pseudopotentials for plane-wave calculations Troullier, N.; Martins, José Luriaas Physical Review B, Vol. 43, Issue 3 https://doi.org/10.1103/PhysRevB.43.1993	journal	January 1991

Cited By (1)

Structure–property correlations in phase-pure B-doped Q-carbon high-temperature superconductor with a record T _c = 55 K Bhaumik, Anagh; Narayan, Jagdish Nanoscale, Vol. 11, Issue 18 https://doi.org/10.1039/c9nr00562e	journal	January 2019