Dawson, J.A., Li, X., Freeman, C.L. et al. (2 more authors) (2012) The application of a new potential model to the rare-earth doping of SrTiO3 and CaTiO3. Journal of Materials Chemistry C, 1 (8). 1574 - 1582. ISSN 2050-7526
Abstract
We have performed a computational study on the rare-earth (RE) doping of the perovskite structured materials; SrTiO3 and CaTiO3. The calculations have been completed using new Sr–O and Ca–O potentials in combination with a recently developed set of interatomic potentials, previously fitted and tested on polymorphs of BaTiO3. Particular attention has been given to the energetic and structural consequences of rare-earth doping via the five major dopant incorporation schemes. For SrTiO3, large RE ions dope at the Sr-site via a Sr vacancy mechanism, whereas smaller RE ions prefer doping via self-compensation due to the size of the ions being approximately half way between the size of the larger Sr-site and smaller Ti-site. Our simulations show that for CaTiO3, large to mid-sized RE ions (La to Eu) energetically favour Ca-site doping with Ca vacancy charge compensation and smaller ions dope via self-compensation. On comparison with previous calculations for BaTiO3, our results show the effect of the A-site size decrease from Ba to Ca on the favoured incorporation mechanism. The results for both materials are in good agreement with experiment. An overall assessment of the RE-doping in this perovskite series (ATiO3, where A = Ba, Sr or Ca) is given.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2012 Royal Society of Chemistry. This is an author produced version of a paper subsequently published in Journal of Materials Chemistry C. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 15 Oct 2015 13:55 |
Last Modified: | 15 Oct 2015 13:55 |
Published Version: | http://dx.doi.org/10.1039/C2TC00475E |
Status: | Published |
Publisher: | Royal Society of Chemistry |
Refereed: | Yes |
Identification Number: | 10.1039/C2TC00475E |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:86510 |