Ab initio density functional study on changes in local structure in perovskite compound,LixLa1/3NbO3 |
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| Institution: | 1. CIC EnergiGUNE, Parque Tecnológico de Alava, Albert Einstein 48, Miñano 01510, Spain;2. ICN2, Institut Catala de Nanociencia i Nanotecnologia (CSIC, CERCA), Campus UAB 08193 Bellaterra, Barcelona, Spain;3. Department of General Energy Research, Paul Scherrer Institut, Villigen-PSI CH-5225, Switzerland;4. Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, UK |
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| 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. |
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