The Microscopic Nature of Orbital Disorder in LaMnO$_{3}$
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866908619047436288 |
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| author | Batnaran, Bodoo Goodwin, Andrew L. Hayward, Michael A. Deringer, Volker L. |
| author_facet | Batnaran, Bodoo Goodwin, Andrew L. Hayward, Michael A. Deringer, Volker L. |
| contents | We present a revised atomistic picture of the order-disorder transition in the archetypal orbital-ordered perovskite material, LaMnO$_{3}$. 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 LaMnO$_{3}$ 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 $\sim 40$ 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 LaMnO$_{3}$, our work opens an avenue for studying a wider range of correlated materials. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2510_25414 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | The Microscopic Nature of Orbital Disorder in LaMnO$_{3}$ Batnaran, Bodoo Goodwin, Andrew L. Hayward, Michael A. Deringer, Volker L. Materials Science Chemical Physics We present a revised atomistic picture of the order-disorder transition in the archetypal orbital-ordered perovskite material, LaMnO$_{3}$. 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 LaMnO$_{3}$ 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 $\sim 40$ 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 LaMnO$_{3}$, our work opens an avenue for studying a wider range of correlated materials. |
| title | The Microscopic Nature of Orbital Disorder in LaMnO$_{3}$ |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2510.25414 |