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

Boron-carbon compounds have been shown to have feasible superconductivity. In our earlier paper [Zheng , , 2023, , 014508], we identified a new conventional superconductor of LiBC 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 CaBC, SrBC, TiBC, and VBC are promising candidates for superconductivity. The consecutive calculations using the full Brillouin zone confirm that they have a 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.