Investigation on the structural properties in Er-doped PbTiO3 compounds: A correlation between experimental and theoretical results
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Data
2008-08-25
Autores
Paris, E. C.
Gurgel, M. F. C. [UNESP]
Boschi, T. M.
Joya, M. R.
Pizani, P. S.
Souza, A. G.
Leite, E. R.
Varela, José Arana [UNESP]
Longo, Elson [UNESP]
Título da Revista
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Título de Volume
Editor
Elsevier B.V. Sa
Resumo
The aim of this work is to investigate the structural properties of the (Pb1-xErx)TiO3 (PET) powders, with x varying from 0.01 to 0.08, prepared by the polymeric precursor method. Combined X-ray diffraction, Raman spectroscopy and ab initio calculation reveal a diffuse phase-transition of a tetragonal to a cubic phase. The crystalline models built allowed to calculate electronic properties and to analyze the behavior of the doping element in the structure of the material, which are consistent with the experimental results that indicate the beginning of phase-transition from tetragonal to cubic. (C) 2007 Elsevier B.V. All rights reserved.
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Palavras-chave
polymeric precursors, erbium, lead titanate, ab initio, DFT
Como citar
Journal of Alloys and Compounds. Lausanne: Elsevier B.V. Sa, v. 462, n. 1-2, p. 157-163, 2008.