Pb1-x Cax TiO3 solid solution (x=0.0, 0.25, 0.50, and 0.75): A theoretical and experimental approach
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 t...
| Autores: | , , , , , , |
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| Formato: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2007 |
| País: | Brasil |
| Recursos: | Universidade Estadual Paulista (UNESP) |
| Repositorio: | Repositório Institucional da UNESP |
| Idioma: | inglés |
| OAI Identifier: | oai:repositorio.unesp.br:11449/231805 |
| Acesso em linha: | http://dx.doi.org/10.1103/PhysRevB.75.144111 http://hdl.handle.net/11449/231805 |
| Access Level: | acceso abierto |
| Resumo: | 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. |
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