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Dielectric softening in the halide double perovskites A2Au2X6 (A= Cs, Rb; X= Cl, Br, I) via a strain-mediated pseudotriggered mechanism

Urmimala Dey1,2, Jordan A. R. Cowell3, and Nicholas C. Bristowe1,*

  • *Contact author: nicholas.bristowe@durham.ac.uk
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Phys. Rev. B 112, 094102 – Published 2 September, 2025

DOI: https://doi.org/10.1103/p2l9-lgp1

Abstract

Halide perovskites have emerged as promising candidates for next-generation photovoltaic applications, attracting significant attention in recent years. Through first-principles calculations combined with group-theoretical analyses, we investigate the structural phase diagram of Pb-free Jahn-Teller active A2Au2X6 (A= Cs, Rb; X= Cl, Br, I) double perovskites. Our study identifies a previously unreported ferroelectric phase, where the softening of the polar mode, key to ferroelectricity, is driven by an unconventional and indirect coupling with improper strains originating from Jahn-Teller distortions. The proposed strain-mediated pseudotriggered mechanism offers an alternative pathway to enhance the static dielectric constant or even promote (photo)ferroelectricity, addressing challenges such as defects, excitons, and charge scattering that hinder photovoltaic efficiency. More broadly, this unique mechanism could be extended to oxide double perovskites and opens up a new type of ferroelectric phase transition worthy of future investigation.

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Phys. Rev. B 112, 094102– Published 2 September, 2025
  • Received 12 March 2025
  • Revised 25 July 2025
  • Accepted 5 August 2025
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