Prediction of superconductivity in metallic boron–carbon compounds from 0 to 100 GPa by high-throughput screening

Abstract

Boron–carbon compounds have been shown to have feasible superconductivity. In our earlier paper [Zheng et al., Phys. Rev. B, 2023, 107, 014508], we identified a new conventional superconductor of LiB₃C at 100 GPa. Here, we aim to extend the investigation of possible superconductivity in this structural framework by replacing Li atoms with 27 different cations from periods 3, 4, and 5 under pressures ranging from 0 to 100 GPa. Using the high-throughput screening method of zone-center electron–phonon interaction, we found that ternary compounds like CaB₃C, SrB₃C, TiB₃C, and VB₃C are promising candidates for superconductivity. The consecutive calculations using the full Brillouin zone confirm that they have a T_c of <31 K at moderate pressures. Our study demonstrates that fast screening of superconductivity by calculating zone-center electron–phonon coupling strength is an effective strategy for high-throughput identification of new superconductors.