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Consequences of Ca multisite occupation for the conducting properties of BaTiO₃

Lookup NU author(s): Professor James DawsonORCiD

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Abstract

© 2016In 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%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 BaTiO3is witnessed for the incorporation of Ca. The conducting properties of 5% 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.

Publication metadata

Author(s): Zulueta YA, Dawson JA, Leyet Y, Anglada-Rivera J, Guerrero F, Silva RS, Nguyen MT

Publication type: Article

Publication status: Published

Journal: Journal of Solid State Chemistry

Year: 2016

Volume: 243

Pages: 77-82

Print publication date: 01/11/2016

Online publication date: 10/08/2016

Acceptance date: 09/08/2016

ISSN (print): 0022-4596

ISSN (electronic): 1095-726X

Publisher: Academic Press Inc.

URL: https://doi.org/10.1016/j.jssc.2016.08.013

DOI: 10.1016/j.jssc.2016.08.013

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