Pb1-xCaxTiO3 solid solution (x=0.0, 0.25, 0.50, and 0.75): A theoretical and experimental approach
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Data
2007-04-01
Autores
de Lazaro, Sergio Ricardo
de Lucena, Poty Rodrigues
Sambrano, Julio Ricardo
Pizani, Paulo Sergio
Beltran, Armando
Varela, José Arana [UNESP]
Longo, Elson [UNESP]
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American Physical Soc
Resumo
In this paper we report an experimental and theoretical study based on a periodic density functional investigation into selected compositions of Pb1-xCaxTiO3 (x=0.0, 0.25, 0.50, and 0.75). Based on our findings, we propose that the pseudocubic structure of these perovskites presents a long-range tendency for cubic symmetry, while the short-range displacements bring the solid solution to a tetragonal symmetry. The results are discussed in terms of x-ray diffraction, structural optimized parameters, Raman spectroscopy, band structure, density of states, Mulliken charge, and overlap population.
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Physical Review B. College Pk: American Physical Soc, v. 75, n. 14, 9 p., 2007.