Issue 13, 2011

A new potential model for barium titanate and its implications for rare-earth doping

Abstract

We present a new set of interatomic potentials for modelling the BaTiO3 perovskite system. The potential model is fitted using multiple parameters to a range of experimental and ab initio data including the cohesive energy and lattice parameters of BaTiO3, BaO and rutile TiO2. This procedure provides internal consistency to the potential model for studying the energetics of the defect chemistry of BaTiO3. This is tested by examining rare-earth cation doping in BaTiO3 and considering all five possible compensation schemes. Our simulations are in agreement with experiment and predict small rare-earth cations to dope exclusively on the Ti site; medium sized rare-earth cations to dope on both the Ti and Ba sites and large rare-earth cation doping exclusively on the Ba-site. For Ba-site substitution the simulations predict electron compensation to be energetically unfavourable compared to the formation of Ti vacancies.

Graphical abstract: A new potential model for barium titanate and its implications for rare-earth doping

Article information

Article type
Paper
Submitted
23 Nov 2010
Accepted
11 Jan 2011
First published
21 Feb 2011

J. Mater. Chem., 2011,21, 4861-4868

A new potential model for barium titanate and its implications for rare-earth doping

C. L. Freeman, J. A. Dawson, H. Chen, J. H. Harding, L. Ben and D. C. Sinclair, J. Mater. Chem., 2011, 21, 4861 DOI: 10.1039/C0JM04058D

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Spotlight

Advertisements