Machine learning the order–disorder Jahn–Teller transition in LaMnO3

Abstract

We investigate the Jahn–Teller structural phase transition in LaMnO3 at TJT ≃ 750 K using molecular dynamics simulations based on machine-learning force fields trained on ab initio data. Analysis of the site–site correlation function of the distortions reveals that the transition is driven by the ordering of the Q2 Jahn–Teller distortion of the MnO6 octahedra, which acts as the order parameter and establishes the order–disorder nature of the transition. Dynamical local distortions are found to persist above TJT. Our results reproduce the experimental temperature dependence of both structural and phonon properties and highlight the presence of anharmonic effects at finite temperature. More broadly, the combined use of machine-learning molecular dynamics and velocity autocorrelation function analysis provides a robust framework for uncovering the microscopic mechanisms of structural phase transitions in correlated materials. In particular, this approach enables a clear distinction between order–disorder transitions and alternative mechanisms, such as displacive behavior, through the temperature evolution of vibrational properties.