Minisymposium Presentation

The transition to a sustainable energy economy hinges on advanced battery technologies that combine high energy density, rapid charging capabilities, and environmentally responsible materials. Nevertheless, ultrafast dynamics in battery cathodes remain poorly understood despite their crucial role in energy storage performance.In Mn or Ni based cathode materials, Jahn-Teller active centers induce structural distortions that fundamentally alter charge transport properties. 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. Electron correlation is accurately captured through tuned exact exchange fractions based on GW approximation to determine precise polaron migration barriers. Complex simulations combining Ab Initio Molecular Dynamics with high-level hybrid functional Nudged Elastic Band calculations are orchestrated using PerQueue, a modular workflow manager, to investigate polaron formation and migration across LMO's complex configurational landscape. Analysis reveals how pseudorotations influence polaron transport pathways in both ferrodistorted and thermally disordered states. By elucidating these structure-property relationships, our work provides critical mechanistic understanding for engineering improved battery materials with enhanced charge mobility.