• Accepted Paper

Microscopic nature of orbital disorder in LaMnO3

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

Phys. Rev. B - Accepted 23 June, 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 experiment. 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 1,000 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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