The observation of bulk superconductivity in Rhombohedral ReO3 under pressure

Abstract

Understanding how lattice geometry enables superconductivity in oxides remains a central challenge. Here, we report a systematic study of ReO3 up to 80 GPa. Synchrotron X-ray diffraction, Raman spectroscopy, electrical transport, dc magnetic susceptibility, and first-principles calculations establish a sequence of pressure-induced structural transitions, from cubic Pm-3m to Im-3 followed by the emergence of a rhombohedral R-3c phase accompanied by bulk superconductivity with a maximum Tc, onset ~17.5 K. DC magnetic susceptibility and trapped-flux magnetization measurements demonstrate that bulk superconductivity is confined to the pressure range where R-3c phase is dominant. Density functional theory calculations show strong electron-phonon coupling in the hR24-R-3c structure, with substantial contributions from both low-frequency Re vibrations and high-frequency oxygen-related phonon modes, yielding a calculated Tc comparable with the experiment. Upon further compression above ~35-40 GPa, powder X-ray diffraction results indicate a symmetry-lowering structural transition. Whereas the experimental diffraction patterns can be best described by a rhombohedral-derived R32-like average distortion with effective enlargement of the crystallographic unit cell, enthalpy calculations identify a lower-symmetry mP16-P2/c structure driven by phonon instability of the R-3c phase. This reconstructed higher-coordination phase has a reduced density of states at the Fermi level, weaker electron-phonon coupling, and a much lower calculated Tc, providing a microscopic explanation for the loss of bulk superconductivity in the higher-pressure phase. These results show that bulk superconductivity is stabilized within the rhombohedral structure, where pressure-induced lattice reconstruction supports enhanced electron-phonon coupling through cooperative Re-O lattice dynamics.

29 pages, 8 figures

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