First principles investigation of the structure and stability of LiNiO2 doped with Co and Mn

摘要: The structures of LiNiO2 doped with Co and Mn were investigated. distributions the transition metals (TMs) throughout crystal examined using density functional theory calculations, underlying mechanism was analyzed based on molecular orbital methods. positions Li ions in de-lithiated material states also investigated, structural stabilization introduced by and/or atoms is discussed. found to be most stable if present same layer. This TM distribution eased stress arising from differences TM–O bond length caused different effective charges metals. preferentially located layer closest layers. Thus, a cluster containing Co, Mn, expected persist, even under highly states. These results explain improved stability upon introduction Mn.