title: Multi-spin-state at a Li3PO4/LiCoO2 (104) interface.
abstract: We have found the disproportion between the intermediate spin (IS) and low spin (LS) configurations of Co atoms at a Li3PO4/LiCoO2 (104) interface through density functional molecular dynamics (DF-MD). The manifold of the spin state at the interface, however, does not affect the band alignment between the Li3PO4 and LiCoO2 regions.
authors.affiliation: National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan. SUMITA.Masato@nims.go.jp.
authors.forename: Masato
authors.initials: M
authors.lastname: Sumita
authors.affiliation: National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan. SUMITA.Masato@nims.go.jp and Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN), NIMS, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan and Institute of Industrial Science, University of Tokyo, Meguro, Tokyo 153-8505, Japan. OHNO.Takahisa@nims.go.jp.
authors.forename: Takahisa
authors.initials: T
authors.lastname: Ohno