On the Active Components in Crystalline Li-Nb-O and Li-Ta-O Coatings from First Principles

Hengning Chen, Zeyu Deng, Yuheng Li +1

Layered-oxide $\mathrm{LiN}{\mathrm{i}}_{\mathrm{x}}\mathrm{M}{\mathrm{n}}_{\mathrm{y}}\mathrm{C}{\mathrm{o}}_{1-\mathrm{x}-\mathrm{y}}{\mathrm{O}}_2$ (NMC) positive electrodes with high Nickel content, deliver high voltages and energy densities. However, a high nickel content, e.g…