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Lead transition metal oxides: Globally alike, locally very diverse

A. Bussmann-Holder1, A. M. Glazer2, A. Majchrowski3, I. Lazar4, A. Soszyński4, and K. Roleder4

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Phys. Rev. B 113, 214106 – Published 15 June, 2026

DOI: https://doi.org/10.1103/4dlq-9mb1

Abstract

The lead transition metal oxides PbTiO3, PbZrO3, and PbHfO3 are shown to be extremely similar in their overall properties, such as soft-mode behavior, phase transitions, and long-wavelength related characteristics. However, locally, they develop very different qualities because, as the BO6 mass increases (where B ≡ Ti, Zr, Hf), the anharmonicity of each compound increases significantly, leading to the formation of intrinsically localized modes (ILMS) or discrete breathers (DBS). This explains their exceptionally flat transverse acoustic modes. These nonlinear excitations are observed in birefringence measurements, where their coexistence with the phonon spectrum is demonstrated. While the soft modes, whether normalized by mass or temperature (long-wavelength optic and zone boundary acoustic modes), follow nearly identical temperature dependencies, the transverse acoustic modes exhibit a highly dispersion-free momentum dependence, characteristic of ILMS or DBS. Crucially, our findings support the earlier notion that the unusual dynamics are solely due to the BO6 polarizable unit, with the Pb subarrays acting merely as spectators. Furthermore, these results provide a unique explanation for the appearance of the transient phase below the phase transitions of PbZrO3 and PbHfO3, which appears to be intrinsic to these two compounds.

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Phys. Rev. B 113, 214106– Published 15 June, 2026
  • Received 22 December 2025
  • Revised 25 February 2026
  • Accepted 21 May 2026
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Open access publication funded by Max Planck Society.

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