The superconductivity in doped barium superhydrides

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Authors

Yue-Wen Fang¹ , Ion Errea¹

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

Conference / event

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

Poster summary

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.

Keywords

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

Research areas

Physics, Material Sciences

References

No data provided

Funding

1. ERC Starting Grant (No. 802533)

Supplemental files

No data provided

Additional information

Competing interests

No competing interests were disclosed.

Data availability statement

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

Creative Commons license

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.