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    Probing pressure-induced structural evolution and its impact on the optical behavior of the vacancy-ordered halide double perovskite Rb2TeBr6

    Suvashree Mukherjee1,2, Asish Kumar Mishra1,2, K. A. Irshad3, Boby Joseph3, and Goutam Dev Mukherjee1,2,*

    • *Contact author: goutamdev@iiserkol.ac.in

    Phys. Rev. B 114, 024113 – Published 31 July, 2026

    DOI: https://doi.org/10.1103/fjz2-ws9w

    Abstract

    The structural, vibrational, and optical properties of Rb2TeBr6 have been investigated under high pressure using synchrotron x-ray diffraction, Raman spectroscopy, photoluminescence (PL), and optical absorption measurements. At ambient conditions, Rb2TeBr6 crystallizes in the cubic Fm-3m structure, which remains stable below 8.0 GPa. Our x-ray diffraction analyses reveal that in the parent cubic phase, subtle interoctahedral rotations develop, producing a localized deviation from the ideal cubic framework. This local asymmetry facilitates radiative recombination, leading to a pronounced enhancement of PL intensity up to 2.4 GPa. The gradual increase in phonon lifetime till about the same pressure as observed in Raman measurements corroborates an electronic transition. Above this pressure point, broadening in the widths of the Raman modes indicates an increase in the phonon scattering processes, leading to enhancement of nonradiative relaxation channels resulting in gradual PL quenching. Additionally, the PL intensity increases upon the application of a weak external magnetic field. A structural transition to the orthorhombic Pnnm phase occurs at around 8.0 GPa, followed by a monoclinic P21/m phase at around 10.7 GPa, and eventual amorphization at 25.5 GPa. Optical absorption spectra reveal continuous narrowing of the band gap upon compression. These findings demonstrate the strong coupling among lattice dynamics, electronic structure, and optical response in Rb2TeBr6, underscoring its potential as a pressure-tunable optoelectronic material.

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