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  • Open Access

Microscopic nature of orbital disorder in LaMnO3

Bodoo Batnaran, Andrew L. Goodwin, Michael A. Hayward, and Volker L. Deringer*

  • Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford OX1 3QR, United Kingdom

  • *Contact author: volker.deringer@chem.ox.ac.uk
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Phys. Rev. B 114, 225138 – Published 23 October, 2026

DOI: https://doi.org/10.1103/2vfq-tr9g

Abstract

We present a revised atomistic picture of the order-disorder transition in the archetypal orbital-ordered perovskite material, LaMnO3. Our study uses machine-learning-driven molecular-dynamics simulations which describe the temperature evolution of pair distribution functions in close agreement with experiments. We find the orbital-disordered phase in LaMnO3 to comprise a mixture of differing structural distortions with and without inversion symmetry, implying a mixture of different orbital arrangements. These distortions are highly dynamic with an estimated lifetime of ∼40 fs at 1000 K, and their fluctuations converge with the timescales of conventional thermal motion in the high-T phase—indicating that the electronic instability responsible for static Jahn-Teller distortions at low temperature instead drives phonon anharmonicity at high temperatures. Beyond LaMnO3, our work opens an avenue for studying a wider range of correlated materials.

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Phys. Rev. B 114, 225138– Published 23 October, 2026
  • Received 5 November 2025
  • Accepted 23 June 2026
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