Jahn-Teller mediated ordering in layeredLixMO2compounds

Computational and experimental studies of optical absorption properties of perovskite-layered SrO(SrTiO3)n (n=1, 2,…, ∞)

“…Namely, the increase in the energies can be calculated by the difference of E elec [12][13][14], where the E elec is considered as value of barycenter band, was calculated by [11] …”

On the Synthesis of Ramsdellite LiTiMO4 (M = Ti, V, Cr, Mn, Fe): An Experimental and Computational Study of the Spinel–Ramsdellite Transformation

“…An approximate oxidation state for Ti and M in the studied compounds can be obtained by integrating the net electron spin density over a radius sphere around each transition metal ion. [11,29] Some of the results are shown in Figure 4 for LiTi 2 O 4 (R) and the substituted ramsdellites with Cr and Mn. The net spin density increases steeply when integrated through the d-states of the metal ion up to 1 Å, then a plateau is observed because the charge density of the oxygen ions does not contribute to the spin density.…”

Comparative Issues of Cathode Materials for Li-Ion Batteries

“…This is consistent with a Co +3/+4 tendency for charge delocalization at x = 0.5. In Li 0.5 CoO 2 , Co tends to have an intermediate oxidation state of +3.5 that induces a transition to a monoclinic structure [17]. Even worse, LiCoO 2 suffers from the dissolution of the metal ion in the electrolyte that induces oxygen release, which becomes more important upon increasing the temperature.…”