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TT: Fachverband Tiefe Temperaturen

TT 23: Correlated Electrons – Poster I

TT 23.16: Poster

Montag, 9. März 2026, 18:00–20:00, P1

Correlated Electronic Structure of Layered Cathode Material LiMnO2 — •Owen Colire, Francesco Cassol, and Silke Biermann — Centre de Physique Théorique (CPHT), Ecole Polytechnique, Institut Polytechnique de Paris, CNRS, Palaiseau, France

Electronic Coulomb correlations are ubiquitous in transition metal compounds. Our work focuses on layered LiMnO2, a cathode material used in Li-ion batteries, which crystallizes in a monoclinic structure with alternating Lithium and MnO6 layers. The compound is a Mott insulator with a high-spin d4 configuration undergoing a transition to an antiferromagnetically ordered state below the Néel temperature of 250 K. We investigate the electronic structure using Density Functional Theory calculations and combined Density Functional - Dynamical Mean Field Theory, with an emphasis on the interplay of the intra-atomic Hund's exchange coupling and crystal field splittings.

Keywords: Transition Metal Oxide; Cathode Material; Dynamical Mean Field Theory; DFT+DMFT