Energetics of donor-doping, metal vacancies, and oxygen-loss in A-site Rare-Earth-doped BaTiO3
Abstract
The energetics of La-doping in BaTiO3 are reported for both (electronic) donor-doping with the creation of Ti3+ cations and ionic doping with the creation of Ti vacancies. The experiments (for samples prepared in air) and simulations demonstrate that ionic doping is the preferred mechanism for all concentrations of La-doping. The apparent disagreement with electrical conduction of these ionic doped samples is explained by subsequent oxygen-loss, which leads to the creation of Ti3+ cations. Simulations show that oxygen-loss is much more favorable in the ionic-doped system than undoped BaTiO3 due to the unique local structure created around the defect site. These findings resolve the so-called “donor-doping” anomaly in BaTiO3 and explain the source of semiconductivity in positive temperature coefficient of resistance (PTCR) BaTiO3 thermistors.
Citation
Freeman , C L , Dawson , J A , Chen , H-R , Ben , L , Harding , J H , Morrison , F D , Sinclair , D C & West , A R 2013 , ' Energetics of donor-doping, metal vacancies, and oxygen-loss in A-site Rare-Earth-doped BaTiO 3 ' , Advanced Functional Materials , vol. 23 , no. 31 , pp. 3925-3928 . https://doi.org/10.1002/adfm.201203147
Publication
Advanced Functional Materials
Status
Peer reviewed
ISSN
1616-301XType
Journal article
Rights
Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. This work has been made available online in accordance with publisher policies or with permission. Permission for further reuse of this content should be sought from the publisher or the rights holder. This is the author created accepted manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at https://doi.org/10.1002/adfm.201203147
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