Browsing by Author "Kumar, KPK"

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Direct experimental evidence of hybridization of Pb states with O 2p states in ferroelectric perovskite oxides
(2005-07-04)
Jan, JC
;
Tsai, HM
;
Pao, CW
;
Chiou, JW
;
Asokan, CK
This work presents the O K- and Ti L-3,L-2-edge x-ray absorption near-edge structure (XANES) spectra of PbxSr1-xTiO3 (PxSTO) and BaxSr1-xTiO3 (BxSTO) compounds with various Pb and Ba concentrations. The result provides direct evidence that the Pb-O bonding strongly affects O 2p-Ti 3d hybridization in the TiO6 octahedron of PxSTO. In contrast, the Ba-O bonding does not substantially affect O 2p-Ti 3d hybridization in BxSTO. The Ti L-3-edge XANES spectra show the splitting of the e(g) band for PxSTO with x greater than or similar to 0.5, which provides an evidence of Pb-induced tetragonal distortion in the TiO6 octahedron. In contrast, e(g) band splitting is absent in BxSTO. (c) 2005 American Institute of Physics.
Effect of the Ca content on the electronic structure of Pb1-xCaxTiO3 perovskites
(2003-10-20)
Jan, JC
;
Kumar, KPK
;
Chiou, JW
;
Tsai, HM
;
Shih, HL
This study performs O K- and Ti L-3,L-2-edge x-ray absorption near-edge structure (XANES) measurements and first-principles pseudopotential calculations for the electronic structures of ABO(3)-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 L-3,L-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. (C) 2003 American Institute of Physics.