Simulating the effect of boron doping in superconducting carbon

Journal Article · 31 January 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]

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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