High-Temperature Superconductivity in the Lanthanide Hydrides at Extreme Pressures

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Hydrogen-rich superhydrides are promising high-T c superconductors, with superconductivity experimentally observed near room temperature, as shown in recently discovered lanthanide superhydrides at very high pressures, e.g., LaH 10 at 170 GPa and CeH 9 at 150 GPa. Superconductivity is believed to be closely related to the high vibrational modes of the bound hydrogen ions. Here, we studied the limit of extreme pressures (above 200 GPa) where lanthanide hydrides with large hydrogen content have been reported. We focused on LaH 16 and CeH 16, two prototype candidates for achieving a large electronic contribution from hydrogen in the electron–phonon coupling. In this work, we propose a first-principles calculation platform with the inclusion of many-body corrections to evaluate the detailed physical properties of the Ce–H and La–H systems and to understand the structure, stability, and superconductivity of these systems at ultra-high pressure. We provide a practical approach to further investigate conventional superconductivity in hydrogen-rich superhydrides. We report that density functional theory provides accurate structure and phonon frequencies, but many-body corrections lead to an increase of the critical temperature, which is associated with the spectral weight transfer of the f-states.

Original languageEnglish
Article number874
Pages (from-to)12
JournalApplied Sciences (Switzerland)
Issue number2
Publication statusPublished - 15 Jan 2022


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