The GGA+DMFT calculations show that at small doping level the Co4+ ions adopt high spin state, while delithiation results in increase of the crystal field splitting and low spin state becomes preferable. The Co 3+ ions were found to stays in the low spin configuration for any x ....
Doping induced spin state transition in Li x CoO2 as studied by the GGA + DMFT calculationsShorikovA.O.GapontsevV.V.StreltsovS.V.AnisimovingentaconnectJetp Letters C/c of Pisma