Ab initio density functional study on changes in local structure in perovskite compound, LixLa1/3NbO3

Present paper describes the changes in local structure of perovskite type electrode material, LixLa1/3Nb03, by using ab initio density functional theory calculations. Although the lithium insertion leads to the elongation of Nb-O bonds due to reduction of Nb, no marked change in cell volume is indicated in the calculated results as well as experimental observation previously reported. (M. Nakayama et al. J. Phys. Chem. B 109 (2005) 14648) The distribution of bond angles of Nb-O-Nb deviated from 180 deg by lithium insertion. Such behaviors was ascribed to the tilt of the Nb06 octahedron induced by lithium insertion.