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

TL;DR

This study uses high-throughput screening of electron-phonon interactions to identify new potential superconductors among boron-carbon compounds with various cations under pressures up to 100 GPa.

Contribution

It extends previous work by systematically replacing lithium with 27 cations to discover new superconducting candidates using zone-center electron-phonon coupling calculations.

Findings

CaB3C, SrB3C, TiB3C, and VB3C are promising superconductors.

Predicted Tc for these compounds is below 31 K at moderate pressures.

High-throughput screening of zone-center electron-phonon coupling is effective for discovering new superconductors.

Abstract

Boron carbon compounds have been shown to have feasible superconductivity. In our earlier paper [Zheng et al., Phys. Rev. B 107, 014508 (2023)], 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 under pressures ranging from 0 to 100 GPa. Using the high-throughput screening method of zone-center electron-phonon interaction, we find 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 Tc < 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.