Structural predictions based on the compositions of cathodic materials by first-principles calculations
发表时间：2016-04-23 11:40
A first-principles method is applied to comparatively study the stability of lithium metal oxides with layered or spinel structures to
predict the most energetically favorable structure for different compositions. The binding and reaction energies of the real or virtual layered
LiMO2 and spinel LiM2O4 (M = Sc–Cu, Y–Ag, Mg–Sr, and Al–In) are calculated. The effect of element M on the structural stability, especially in the case of multiple-cation compounds, is discussed herein. The calculation results indicate that the phase stability depends on both
the binding and reaction energies. The oxidation state of element M also plays a role in determining the dominant structure, i.e., layered or
spinel phase. Moreover, calculation-based theoretical predictions of the phase stability of the doped materials agree with the previously reported experimental data.