Computational Discovery of Metastable NaMnO${}_2$ Polymorphs as High-Performance Cathodes with Ultralow Na${}^{+}$ Migration Barriers

Fukuan Wang, Chen Zhou, Busheng Wang +1

Using an ab initio evolutionary algorithm combined with first-principles calculations, two metastable NaMnO${}_2$ polymorphs, $I{4}_1/amd$ and Cmcm, are identified as promising cathode…