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.