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The application of a new potential model to the rare-earth doping of SrTiO3 and CaTiO3
- Source :
- Journal of Materials Chemistry C. 1:1574
- Publication Year :
- 2013
- Publisher :
- Royal Society of Chemistry (RSC), 2013.
-
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.
Details
- ISSN :
- 20507534 and 20507526
- Volume :
- 1
- Database :
- OpenAIRE
- Journal :
- Journal of Materials Chemistry C
- Accession number :
- edsair.doi...........e36b15ef8703be0f601e19d55b764509