کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1297659 1498405 2006 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio density functional study on changes in local structure in perovskite compound, LixLa1/3NbO3
موضوعات مرتبط
مهندسی و علوم پایه شیمی الکتروشیمی
پیش نمایش صفحه اول مقاله
Ab initio density functional study on changes in local structure in perovskite compound, LixLa1/3NbO3
چکیده انگلیسی

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.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Ionics - Volume 177, Issues 15–16, 15 June 2006, Pages 1259–1266
نویسندگان
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