https://doi.org/10.1140/epjp/s13360-025-06056-y
Regular Article
Crystal structure evolution and superconductivity of YBH8 under pressure from first principles
1
School of Physics and Electronic Information, Gannan Normal University, 341000, Ganzhou, China
2
School of Science, Jiangxi University of Science and Technology, 341000, Ganzhou, Jiangxi, China
3
School of Mechanical and Electrical Engineering, Ji’an College, 343000, Ji’an, China
4
Department of Physics and Optoelectronic Engineering, Yangtze University, 434023, Jingzhou, China
Received:
16
December
2024
Accepted:
22
January
2025
Published online:
10
February
2025
Reducing the stability pressure and enhancing superconductivity are the current missions in the research on superconducting hydrides. Rare-earth borohydrides have attracted extensive attention in very recent years. Using CALYPSO methodology and first-principles calculations, we investigated pressure-dependent behaviors of YBH8 borohydride compounds. P21/m-YBH8 is stable at 100–160 GPa, transitioning to C2/c-YBH8 stable at 160–300 GPa. Dual bonding in BHn units and metallic nature of both structures were confirmed. C2/c-YBH8ʼs superconducting transition temperature exceeds 70 K at 200 GPa and 72 K at 300 GPa, mainly due to BH6 units. This research contributes to understanding ytterbium-based borohydrides and provides a reference for future experiments and superconductivity investigations.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-025-06056-y.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
