Article Dans Une Revue Physical Review B Année : 2025

Crystal structures of ReO 3 under hydrostatic pressure: A combined neutron, x-ray, Raman, and first-principles calculation study

Résumé

We present a comprehensive study of the high pressure behavior of ReO3 using x-ray and neutron diffraction, Raman scattering and first-principles calculations. We show that the ambient pressure Pm3m structure converts at 0.7 GPa in a continuous phase transition directly to a cubic phase with space group Im 3 which is then stable up to at least 15 GPa. We show that previous reports of monoclinic C2/c and rhombohedral R 3c structures in this pressure range are an artifact due to an alteration of the sample by high-flux synchrotron x-ray radiation. The structural pressure dependence of the Im 3 phase is reported as well as the precise equation of state. Raman scattering data of both natural and isotopically enriched 18O samples are presented. The data shed light onto the unusual transition and densification mechanism due to progressive tilting of essentially rigid ReO6 octahedra.

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hal-05019391 , version 1 (03-04-2025)

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I. Efthimiopoulos, S. Klotz, K. Kunc, B. Baptiste, P. Chauvigne, et al.. Crystal structures of ReO 3 under hydrostatic pressure: A combined neutron, x-ray, Raman, and first-principles calculation study. Physical Review B, 2025, 111 (13), pp.134103. ⟨10.1103/PhysRevB.111.134103⟩. ⟨hal-05019391⟩
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