Issue 47, 2023

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 Tc 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.

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

Supplementary files

Article information

Article type
Paper
Submitted
11 Aug 2023
Accepted
06 Nov 2023
First published
14 Nov 2023

Phys. Chem. Chem. Phys., 2023,25, 32594-32601

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

F. Zheng, Y. Sun, R. Wang, Y. Fang, F. Zhang, S. Wu, Q. Lin, C. Wang, V. Antropov and K. Ho, Phys. Chem. Chem. Phys., 2023, 25, 32594 DOI: 10.1039/D3CP03844K

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