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Dawson, J.A., Harding, J.H., Chen , H.R. et al. (1 more author) (2012) First principles study of intrinsic point defects in hexagonal barium titanate. Journal of Applied Physics, 111 (9). Art no. 094108. ISSN 0021-8979
Abstract
Density functional theory (DFT) calculations have been used to study the nature of intrinsic defects in the hexagonal polymorph of barium titanate. Defect formation energies are derived for multiple charge states and due consideration is given to finite-size effects (elastic and electrostatic) and the band gap error in defective cells. Correct treatment of the chemical potential of atomic oxygen means that it is possible to circumvent the usual errors associated with the inaccuracy of DFT calculations on the oxygen dimer. Results confirm that both mono- and di-vacancies exist in their nominal charge states over the majority of the band gap. Oxygen vacancies are found to dominate the system in metal-rich conditions with face sharing oxygen vacancies being preferred over corner sharing oxygen vacancies. In oxygen-rich conditions, the dominant vacancy found depends on the Fermi level. Binding energies also show the preference for metal-oxygen di-vacancy formation. Calculated equilibrium concentrations of vacancies in the system are presented for numerous temperatures. Comparisons are drawn with the cubic polymorph as well as with previous potential-based simulations and experimental results.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2012 American Institute of Physics. This is an author produced version of a paper subsequently published in Journal of Applied Physics. Uploaded in accordance with the publisher's self-archiving policy. |
Keywords: | barium titanate Ab initio computer simulation |
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) |
Funding Information: | Funder Grant number EPSRC EP/G005001/1 |
Depositing User: | Professor John Harding |
Date Deposited: | 11 Jan 2013 12:24 |
Last Modified: | 08 Feb 2013 17:41 |
Published Version: | http://dx.doi.org/10.1063/1.4711099 |
Status: | Published |
Publisher: | American Institute of Physics |
Refereed: | Yes |
Identification Number: | 10.1063/1.4711099 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:74868 |
Available Versions of this Item
- First principles study of intrinsic point defects in hexagonal barium titanate. (deposited 11 Jan 2013 12:24) [Currently Displayed]