Emergence of near room-temperature superconductivity in hydrides with H2 molecular units

Abstract

The achievement of high-temperature superconductivity in compressed hydrides with extended lattices, e.g., H3S and LaH10, has become a milestone in the quest for room-temperature superconductivity. For realizing room-temperature superconductivity, lattices where hydrogen adopts multicentered bonds are deemed as indispensable, while hydrides containing H2 molecular units are believed to be unfavorable. Here, we report H2 molecular type hydrides with an exceptional near room-temperature superconductivity of 270 K in compressed NaH10 and a Tc of 152 K in NaH12, where H atoms solely constitute H2 units, and Na-H forms ionic bonds. Our first-principles calculations unveil that the high Tc is mainly attributed to strong electron-phonon coupling stemming from the large electron-phonon matrix element driven by medium-frequency interatomic interactions and high-frequency H-derived phonon softening caused by Fermi surface nesting, thus scattering itinerant electrons to form Cooper pairs. Of particular note, we reveal that the unique delocalized background charges cooperate with other electrons occupying the pressure-induced sp-hybridized antibonding bands of molecular H2 units, acting as itinerant electrons to mediate metallic interactions and participate in electron-phonon coupling. This observation reshapes the understanding of superconductivity dominated by molecular H2 units, provides insights for elucidating phonon-mediated superconductivity, and raises broad prospects of realizing room-temperature superconductivity in molecular hydrogen-based superconductors.

Source-reported materials — not catalogue approval

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