Superconductivity in Ce-B-H system at high pressure

Abstract

Ternary hydrides are considered as promising materials for high temperature (Tc) superconductors under high pressure due to the expansion of congratulational space compared to binary hydrides. Here, by using a swarm intelligence structure search method combined with density functional theory, we investigate the crystal structures, the electronic properties and the superconductivity of Ce-B-H systems at 100 GPa and 200 GPa. We identified six thermal dynamically stable Ce-B-H compounds, namely CeBH, CeBH6, CeBH7, Ce2BH14, Ce2BH16 and CeB2H3. All of them exhibit metallic nature. Among these, CeBH6, Ce2BH14, and Ce2BH16 are predicted to be superconducting, and Ce2BH14 exhibit the maximum Tc of 64 K at 100 GPa. The analysis reveals that the coupling between f electron from metal Ce and phonons derived from B and H at mid-frequencies plays a key role in the superconductivity. Our results could be used to guide future experimental synthesis of new ternary hydrides with the aid of high pressure.

Supplementary files

Article information

Article type
Paper
Submitted
09 Jul 2024
Accepted
28 Aug 2024
First published
29 Aug 2024

J. Mater. Chem. C, 2024, Accepted Manuscript

Superconductivity in Ce-B-H system at high pressure

M. Liu, W. Cui, J. Shi, A. Durajski, J. Hao and Y. Li, J. Mater. Chem. C, 2024, Accepted Manuscript , DOI: 10.1039/D4TC02905D

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