Kgasago, MPhoshoko, Katlego WNgoepe, PLedwaba, R2026-01-222026-01-222025-07978-1-0492-1907-3http://hdl.handle.net/10204/14640An ideal coating material should combine chemical stability, mechanical strength, and suitable conductivity to enhance cathode durability. Li2MnO3 has previously been used as a coating material due to its stabilizing effect on the core, but other beneficial properties it may offer as a coating material are still underexplored. In this study, these ideal coating properties of Li2MnO3 were investigated using Density Functional Theory (DFT). To enhance accuracy, spin configurations were also considered, and calculations were performed using the GGA+U functional. The findings show that Li2MnO3 is thermodynamically stable, mechanically robust, and a semiconductor with a band gap of 2.17 eV. These results affirm Li2MnO3 as a promising cathode coating material, possessing the key attributes which are thermodynamic, electronic, and mechanical stability needed to enable durable, high-performance lithium-ion battery systems.FulltextenDFT-based evaluationLi2MnO3 evaluationCathode coating materialLithium batteriesConference PresentationN/A