Effect of the Ca content on the electronic structure of Pb1-xCaxTiO3 perovskite

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Title:	Effect of the Ca content on the electronic structure of Pb_1-xCa_xTiO₃ perovskite
Authors:	Jan, J. C.;Krishna Kumar, K. P.;Chiou, Jau-Wern;Tsai, H. M.;Shih, H. L.;Hsueh, Hung-Chung;Ray, Sekhar C.;Asokan, Kandasami;Pong, Way-Faung;Tsai, M. H.;Kuo, Sy-Yen;Hsieh, W. F.
Contributors:	淡江大學物理學系
Date:	2003-10-20
Issue Date:	2009-12-31 10:26:43 (UTC+8)
Publisher:	College Park: American Institute of Physics (AIP)
Abstract:	This study performs O K- and Ti L3,2-edge x-ray absorption near-edge structure (XANES) measurements and first-principles pseudopotential calculations for the electronic structures of ABO3-type Pb1−xCaxTiO3 (x = 0–1) perovskites. The features in the O K-edge XANES spectra are found to be contributed primarily by hybridization between O 2p and Ti 3d, Pb 6p, and Ca 3d orbitals. The O K-edge XANES spectra reveal that partial substitution of A cations, Pb, by Ca not only decreases O 2p–Pb 6p but also O 2p–Ti 3d hybridization. The Ti L3,2-edge measurements find that the off-center displacement of Ti, and hence, ferroelectricity persist up to a Ca concentration between 0.3 and 0.4.
Relation:	Applied Physics Letters 83(16), pp.3311-3313
DOI:	10.1063/1.1618375
Appears in Collections:	[Graduate Institute & Department of Physics] Journal Article

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