The superconductivity in doped barium superhydrides

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作者

Yue-Wen Fang¹ , Ion Errea¹

1. University of the Basque Country (UPV/EHU)

会议/活动

Psi-k Conference 2022, August 2022 (Lausanne, Switzerland)

海报摘要

Chen et al. [Nat Commun 12, 273 (2021)] synthesized barium superhydride BaH12 and reported its superconducting temperature Ts of 20 K at 140 GPa. BaH12 contains H2 and H3– molecular units, and show low density of states (DOS) at the Fermi level, which are responsible for the low Ts. Herein, light elements (Li, Be, etc.) are introduced into the barium superhydrides to reduce the molecular units and improve the DOS at the Fermi level. However, first-principles calculations find the crystal structure of BaH12 is dramatically changed upon doping, requesting investigations of the low-lying structures of ternary barium-based hydrides from scratch. We, therefore, use high-throughput crystal structure prediction to screen the low-lying structures under pressures up to 200 GPa. Combining the networking value that is correlated to Ts with the first-principles calculations, a list of superhydrides are predicted to be superconductors with Ts over BaH12.

关键词

Superhydrides, Hydrides, Superconductivity, Ab inito study, DFT, Electron-phonon coupling

研究领域

Physics, Material Sciences

参考文献

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基金

1. ERC Starting Grant (No. 802533)

补充材料

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附加信息

利益冲突

No competing interests were disclosed.

数据可用性声明

The datasets generated during and / or analyzed during the current study are available from the corresponding author on reasonable request.

知识共享许可协议

Copyright © 2023 Fang et al. This is an open access work distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.