Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1297659 | Solid State Ionics | 2006 | 8 Pages |
Abstract
Present paper describes the changes in local structure of perovskite type electrode material, LixLa1/3NbO3, 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° by lithium insertion. Such behaviors was ascribed to the tilt of the NbO6 octahedron induced by lithium insertion.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Electrochemistry
Authors
Masanobu Nakayama, Junichi Shirakawa, Masataka Wakihara,