Dresden 2026 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 81: Correlated Electrons: Other Materials

TT 81.4: Vortrag

Donnerstag, 12. März 2026, 15:45–16:00, HSZ/0101

Many body effects in Li-ion cathode materials: how Coulomb interactions drive the redox profile — •Francesco Cassol and Silke Biermann — CPHT, Ecole Polytechnique, Palaiseau, France

In the last decades, a rising demand for energy storage has spurred consistent efforts into the design of high energy density cathode materials.

Crystallizing in layered structures, these compounds alternate lithium and transition-metal oxide planes, facilitating Li mobility during charge and discharge. Most of the battery properties are intimately related to the electronic structure, which governs the cyclic charge redistribution via oxidation and reduction of transition metal ions.

In this talk, we investigate the effects of Coulomb interactions on the corresponding redox mechanism upon delithiation, focusing on complex Li-based alloys studied within the dynamical mean-field theory (DMFT). Our results reconcile the charge profile with experiments and emphasize the importance of many-body effects for an accurate description of battery compounds.

Keywords: Dynamical mean-field theory; Lithium-ion batteries; Cathode materials; Transition-metal alloys; Delithiation