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Title: Pb{sub 1-x}Ca{sub x}TiO{sub 3} solid solution (x=0.0, 0.25, 0.50, and 0.75): A theoretical and experimental approach

Abstract

In this paper we report an experimental and theoretical study based on a periodic density functional investigation into selected compositions of Pb{sub 1-x}Ca{sub x}TiO{sub 3} (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.

Authors:
; ; ; ; ; ;  [1];  [2];  [2];  [2];  [3];  [2]
  1. Departamento de Quimica, Universidade Federal de Sao Carlos, Caixa Postal 676, 13565-905 Sao Carlos, SP (Brazil)
  2. (Brazil)
  3. (Spain)
Publication Date:
OSTI Identifier:
20957798
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 75; Journal Issue: 14; Other Information: DOI: 10.1103/PhysRevB.75.144111; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CALCIUM COMPOUNDS; CRYSTALS; DENSITY; DENSITY FUNCTIONAL METHOD; FERROELECTRIC MATERIALS; LATTICE PARAMETERS; LEAD COMPOUNDS; PERIODICITY; PEROVSKITES; RAMAN SPECTRA; RAMAN SPECTROSCOPY; SOLID SOLUTIONS; SYMMETRY; TETRAGONAL LATTICES; X-RAY DIFFRACTION

Citation Formats

Lazaro, Sergio Ricardo de, Rodfigues de Lucena, Poty, Sambrano, Julio Ricardo, Pizani, Paulo Sergio, Beltran, Armando, Varela, Jose Arana, Longo, Elson, Instituto de Ciencias Ambientais e Desenvolvimento Sustentavel, Universidade Federal da Bahia, Barreiras, Ba, Laboratorio de Simulacao Molecular, DM, Universidade Estadual Paulista, Caixa Postal 473, 17033-360, Bauru, SP, Departamento de Fisica, Universidade Federal de Sao Carlos, Caixa Postal 676, 13565-905 Sao Carlos, SP, Departament de Ciencies Experimentals, Universitat Jaume I, P.O. Box 6029 AP, 12080 Castello, and Instituto de Quimica, UNESP, P.O. Box 355, 14801-970, Araraquara, SP. Pb{sub 1-x}Ca{sub x}TiO{sub 3} solid solution (x=0.0, 0.25, 0.50, and 0.75): A theoretical and experimental approach. United States: N. p., 2007. Web. doi:10.1103/PHYSREVB.75.144111.
Lazaro, Sergio Ricardo de, Rodfigues de Lucena, Poty, Sambrano, Julio Ricardo, Pizani, Paulo Sergio, Beltran, Armando, Varela, Jose Arana, Longo, Elson, Instituto de Ciencias Ambientais e Desenvolvimento Sustentavel, Universidade Federal da Bahia, Barreiras, Ba, Laboratorio de Simulacao Molecular, DM, Universidade Estadual Paulista, Caixa Postal 473, 17033-360, Bauru, SP, Departamento de Fisica, Universidade Federal de Sao Carlos, Caixa Postal 676, 13565-905 Sao Carlos, SP, Departament de Ciencies Experimentals, Universitat Jaume I, P.O. Box 6029 AP, 12080 Castello, & Instituto de Quimica, UNESP, P.O. Box 355, 14801-970, Araraquara, SP. Pb{sub 1-x}Ca{sub x}TiO{sub 3} solid solution (x=0.0, 0.25, 0.50, and 0.75): A theoretical and experimental approach. United States. doi:10.1103/PHYSREVB.75.144111.
Lazaro, Sergio Ricardo de, Rodfigues de Lucena, Poty, Sambrano, Julio Ricardo, Pizani, Paulo Sergio, Beltran, Armando, Varela, Jose Arana, Longo, Elson, Instituto de Ciencias Ambientais e Desenvolvimento Sustentavel, Universidade Federal da Bahia, Barreiras, Ba, Laboratorio de Simulacao Molecular, DM, Universidade Estadual Paulista, Caixa Postal 473, 17033-360, Bauru, SP, Departamento de Fisica, Universidade Federal de Sao Carlos, Caixa Postal 676, 13565-905 Sao Carlos, SP, Departament de Ciencies Experimentals, Universitat Jaume I, P.O. Box 6029 AP, 12080 Castello, and Instituto de Quimica, UNESP, P.O. Box 355, 14801-970, Araraquara, SP. Sun . "Pb{sub 1-x}Ca{sub x}TiO{sub 3} solid solution (x=0.0, 0.25, 0.50, and 0.75): A theoretical and experimental approach". United States. doi:10.1103/PHYSREVB.75.144111.
@article{osti_20957798,
title = {Pb{sub 1-x}Ca{sub x}TiO{sub 3} solid solution (x=0.0, 0.25, 0.50, and 0.75): A theoretical and experimental approach},
author = {Lazaro, Sergio Ricardo de and Rodfigues de Lucena, Poty and Sambrano, Julio Ricardo and Pizani, Paulo Sergio and Beltran, Armando and Varela, Jose Arana and Longo, Elson and Instituto de Ciencias Ambientais e Desenvolvimento Sustentavel, Universidade Federal da Bahia, Barreiras, Ba and Laboratorio de Simulacao Molecular, DM, Universidade Estadual Paulista, Caixa Postal 473, 17033-360, Bauru, SP and Departamento de Fisica, Universidade Federal de Sao Carlos, Caixa Postal 676, 13565-905 Sao Carlos, SP and Departament de Ciencies Experimentals, Universitat Jaume I, P.O. Box 6029 AP, 12080 Castello and Instituto de Quimica, UNESP, P.O. Box 355, 14801-970, Araraquara, SP},
abstractNote = {In this paper we report an experimental and theoretical study based on a periodic density functional investigation into selected compositions of Pb{sub 1-x}Ca{sub x}TiO{sub 3} (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.},
doi = {10.1103/PHYSREVB.75.144111},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 14,
volume = 75,
place = {United States},
year = {Sun Apr 01 00:00:00 EDT 2007},
month = {Sun Apr 01 00:00:00 EDT 2007}
}