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.
© 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.The existence of two novel rare-earth incorporation mechanisms in cubic barium titanate is demonstrated using classical simulations. The dependence of solution, binding and modified solution energies with respect to the ionic radii of dopants is determined. Strong defect binding energies are obtained, similar to Er-doping, which has been reported previously. Dopants with small ionic size can potentially be incorporated via either the Ba-vac or Ti-vac mode, whereas large dopants prefer the Ti-vac mixed mode. Although the mixed modes reveal somewhat higher energies with respect to the traditional self-compensation mechanism, they are likely to be active under certain experimental conditions. The abstract figure shows two mixed incorporation mechanisms in doped BaTiO3 labelled as (a) Ti-vac and (b) Ba-vac. Green, grey, blue, and red spheres correspond to Ba2+, Ti4+, rare-earth (RE3+), and O2- ions, respectively.
Author(s): Zulueta YA, Dawson JA, Leyet Y, Guerrero F, Anglada-Rivera J, Nguyen MT
Publication type: Article
Publication status: Published
Journal: Physica Status Solidi (B) Basic Research
Year: 2016
Volume: 253
Issue: 4
Pages: 733-737
Print publication date: 07/04/2016
Online publication date: 09/12/2015
Acceptance date: 11/11/2015
ISSN (print): 0370-1972
ISSN (electronic): 1521-3951
Publisher: Wiley-VCH Verlag
URL: https://doi.org/10.1002/pssb.201552329
DOI: 10.1002/pssb.201552329
Altmetrics provided by Altmetric
