Electronic structures of Ba1-xCaxTiO3 studied by x-ray absorption spectroscopy and theoretical calculation
學年 90
學期 1
出版（發表）日期 2001-12-03
作品名稱 Electronic structures of Ba1-xCaxTiO3 studied by x-ray absorption spectroscopy and theoretical calculation
作品名稱（其他語言）
著者 Asokan, K.; Jan, J. C.; Chiou, J. W.; 彭維鋒; Pong, W. F.; Tsai, M. H.; Shih, H. L.; Chen, H.Y.; 薛宏中; Hsueh, Hung-chung; Chuang, C. C.; Chang, Y. K.; Chen, Y. Y.; 林諭男; Lin, I. N.
單位 淡江大學物理學系
出版者 Bristol: Institute of Physics Publishing Ltd.
著錄名稱、卷期、頁數 Journal of Physics: Condensed Matter 13(48), pp.11087-11095
摘要 We report O and Ca K-edges x-ray absorption near edge structure (XANES) spectra of Ba1-xCaxTiO3 (x = 0.01 and 0.08), BaTiO3 and CaTiO3 and the electronic structure of Ba0.875Ca0.125TiO3 obtained by first-principles calculation. The characteristic features in the O K-edge XANES spectra of these ferroelectric perovskites are influenced by the Ca concentration. They differ substantially from those of the reference TiO2. The O K-edge spectra suggest that the combination of the alkaline-earth-metal oxides, CaO and/or BaO, with TiO2 enhance the effective charge of the O ions. Thus, a large dipole moment may result from the displacement of the Ti ion from the centre of the TiO6 octahedron leading to collective displacement of Ti ions through attractive dipole-dipole couplings and may give rise to ferroelectricity. In the Ca K-edge XANES spectra there is a pre-edge feature similar to those found in other 3d transition-metal perovskites, which may provide information about hole doping.
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語言 en
ISSN 0953-8984
期刊性質 國外
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國別 GBR
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出版型式 紙本
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