Electronic structures of Ba1-xCaxTiO3 studied by x-ray absorption spectroscopy and theoretical calculation

doi:10.1088/0953-8984/13/48/332

淡江大學機構典藏 > 理學院 > 物理學系暨研究所 > 期刊論文 > Item 987654321/27613

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题名:	Electronic structures of Ba1-xCaxTiO3 studied by x-ray absorption spectroscopy and theoretical calculation
作者:	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.
贡献者:	淡江大學物理學系
日期:	2001-12-03
上传时间:	2009-12-31 10:30:03 (UTC+8)
出版者:	Bristol: Institute of Physics Publishing Ltd.
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.
關聯:	Journal of Physics: Condensed Matter 13(48), pp.11087-11095
DOI:	10.1088/0953-8984/13/48/332
显示于类别:	[物理學系暨研究所] 期刊論文

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