Browse by author
Lookup NU author(s): Dr James DawsonORCiD
Full text for this publication is not currently held within this repository. Alternative links are provided below where available.
© 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.
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
Altmetrics provided by Altmetric