Dresden 2026 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 8: Materials for the Storage and Conversion of Energy II
MM 8.4: Talk
Monday, March 9, 2026, 16:30–16:45, SCH/A216
Unraveling the connection between Jahn-Teller dynamics and charge transport in LiMn2O4 — •Manuel Dillenz, José Maria Castillo Robles, Mikkel Agerbo Essendrop, Ivano Eligio Castelli, and Juan Maria García Lastra — Department of Energy Storage and Conversion, Technical University of Denmark, Kgs. Lyngby, DK-2800, Denmark
Future energy storage solutions demand batteries that are energy-dense, fast-charging, and based on abundant materials. However, ultrafast dynamics in battery electrodes remain insufficiently characterized despite their crucial role in energy storage performance. Moreover, charge transport in Mn- or Ni-based cathodes is strongly influenced by local structural distortions originating from Jahn-Teller active centers. LiMn2O4 (LMO) exemplifies this behavior, featuring a ferrodistortive tetragonal ground state that undergoes an order-disorder transition at 290K, where pseudorotations continuously reorient the Jahn-Teller axis. These processes occur on timescales relevant for to polaron and ion transport in the electrode. By combining ab initio molecular dynamics (AIMD) simulations with nudged elastic band (NEB) calculations, we reveal that the interplay of JT and polaron dynamics governs the kinetics of charge transfer in LMO. Our work provides essential mechanistic understanding for enhancing charge transport in Jahn-Teller active electrode materials.
Keywords: Battery; spinel LiMn2O4; Polaron transport; Jahn-Teller dynamics; ab initio molecular dynamics