First-principles design of ambient-pressure Mg<sub>x</sub>B<sub>2</sub>C<sub>2</sub> and Na<sub>x</sub>BC superconductors

ORAL

Abstract

Using thermodynamic stability analysis and the anisotropic full-bandwidth Migdal-Eliashberg formalism, we identify a pathway to synthesize high-Tc superconductors under ambient pressure starting from the known MgB2C2 and recently proposed NaBC compounds. The constructed temperature and partial pressure phase diagrams indicate that these layered metal borocarbides can be hole-doped via thermal deintercalation. The proposed MgxB2C2 and NaxBC materials are expected to exhibit two-gap superconductivity and critical temperatures between 43 K and 84 K.

*The authors acknowledge support from the National Science Foundation (NSF) (Award No. DMR-2320073). This work used the Frontera supercomputer at the Texas Advanced Computing Center via the Leadership Resource Allocation (LRAC) award DMR22004 and the Expanse system at the San Diego Supercomputer Center through the NSF-supported ACCESS program (allocation TG-DMR180071).

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Presenters

  • Charlsey Tomassetti

    • Binghamton University

Authors

  • Charlsey Tomassetti

    • Binghamton University

  • Daviti Gochitashvili

    • Binghamton University

  • Christopher Renskers

    • Binghamton University

  • Elena R Margine

    • Binghamton University
    • SUNY Binghamton University

  • Aleksey N Kolmogorov

    • Binghamton University