Journal
JOURNAL OF SOLID STATE CHEMISTRY
Volume 243, Issue -, Pages 77-82Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jssc.2016.08.013
Keywords
Barium titanate; Dielectric; Oxygen migration; Activation energy; Doping
Funding
- CNPq
- CAPES
- FAPEAM
- Belgian Development Cooperation through VLIR-UOS
- Flanders (Belgium)
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In combination with the dielectric modulus formalism and theoretical calculations, a newly developed defect incorporation mode, which is a combination of the standard A- and B-site doping mechanisms, is used to explain the conducting properties in 5 mol% Ca-doped BaTiO3. Simulation results for Ca solution energies in the BaTiO3 lattice show that the new oxygen vacancy inducing mixed mode exhibits low defect energies. A reduction in dc conductivity compared with undoped BaTiO3 is witnessed for the incorporation of Ca. The conducting properties of 5 mol% Ca-doped BaTiO3 are analyzed using molecular dynamics and impedance spectroscopy. The ionic conductivity activation energies for each incorporation mode are calculated and good agreement with experimental data for oxygen migration is observed. The likely existence of the proposed defect configuration is also analyzed on the basis of these methods. (C) 2016 Elsevier Inc. All rights reserved.
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