Predicting Oxidation and Spin States by High-Dimensional Neural Networks: Applications to Lithium Manganese Oxide Spinels

Marco Eckhoff, Knut Nikolas Lausch, Peter E. Blöchl +1

Lithium ion batteries often contain transition metal oxides like Li${}_x$Mn${}_2$O${}_4$ ($0\le x\le 2$). Depending on the Li content different ratios of Mn${}^{\text{III}}$ to Mn$^\text{…