Pb1-x Cax TiO3 solid solution (x=0.0, 0.25, 0.50, and 0.75): A theoretical and experimental approach

• Autor(a) principal: De Lázaro, Sérgio Ricardo
• Data de Publicação: 2007
• Outros Autores: De Lucena, Poty Rodrigues, Sambrano, Júlio Ricardo [UNESP], Pizani, Paulo Sérgio, Beltrán, Armando, Varela, José Arana [UNESP], Longo, Elson [UNESP]
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Institucional da UNESP
• DOI: 10.1103/PhysRevB.75.144111
• Texto Completo: http://dx.doi.org/10.1103/PhysRevB.75.144111; http://hdl.handle.net/11449/231805

In this paper we report an experimental and theoretical study based on a periodic density functional investigation into selected compositions of Pb1-x Cax TiO3 (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. © 2007 The American Physical Society.