Pb1-xCaxTiO3 solid solution (x=0.0, 0.25, 0.50, and 0.75): A theoretical and experimental approach

de Lazaro, Sergio Ricardode Lucena, Poty RodriguesSambrano, Julio RicardoPizani, Paulo SergioBeltran, ArmandoVarela, José Arana [UNESP]Longo, Elson [UNESP]2014-05-202014-05-202007-04-01Physical Review B. College Pk: American Physical Soc, v. 75, n. 14, 9 p., 2007.1098-0121http://hdl.handle.net/11449/37836In 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.9engPb1-xCaxTiO3 solid solution (x=0.0, 0.25, 0.50, and 0.75): A theoretical and experimental approachArtigo10.1103/PhysRevB.75.144111WOS:000246075100038Acesso abertoWOS000246075100038.pdf6284168579617066