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Author Zulueta, Y. A. ♦ Dawson, J. A. ♦ Leyet, Y. ♦ Anglada-Rivera, J. ♦ Guerrero, F. ♦ Silva, R. S. ♦ Nguyen, Minh Tho
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ MATERIALS SCIENCE ♦ ACTIVATION ENERGY ♦ COMPUTER CALCULATIONS ♦ COMPUTERIZED SIMULATION ♦ DEFECTS ♦ DIELECTRIC MATERIALS ♦ DOPED MATERIALS ♦ EXPERIMENTAL DATA ♦ IONIC CONDUCTIVITY ♦ MOLECULAR DYNAMICS METHOD ♦ OXYGEN ♦ TITANATES
Abstract 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 BaTiO{sub 3}. Simulation results for Ca solution energies in the BaTiO{sub 3} lattice show that the new oxygen vacancy inducing mixed mode exhibits low defect energies. A reduction in dc conductivity compared with undoped BaTiO{sub 3} is witnessed for the incorporation of Ca. The conducting properties of 5 mol% Ca-doped BaTiO{sub 3} 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. - Graphical abstract: Oxygen vacancy formation as a result of self-compensation in Ca-doped BaTiO{sub 3}.
ISSN 00224596
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-11-15
Publisher Place United States
Journal Journal of Solid State Chemistry
Volume Number 243


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