Density functional simulation of the BaZrO3 (011) surface structure
- Creators
- Heifets, Eugene
- Ho, Justin
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Merinov, Boris
Abstract
The atomic structure and charge redistribution of different terminations of BaZrO3 (011) surfaces have been studied using density functional simulations. We found that the O-terminated (011) flat surface had the smallest cleavage energy among (011) surfaces, but this value was still twice as large as for the formation of a pair of complimentary (001) surfaces. The density functional calculations allowed us to estimate the excess surface Gibb's free energy and to compare stability of different (011) surfaces as a function of chemical environment. In addition, we compared stability of BaZrO3 (011) surfaces with respect to BaZrO3 (001) surfaces. Within boundaries, where BaZrO3 does not decompose, only the Ba- and O-terminated (011) surfaces appeared to be stable. However, if (001) surfaces are also taken into consideration, the BaO-terminated (001) surface is the only stable surface among all considered (001) and (011) surfaces.
Additional Information
© 2007 The American Physical Society. (Received 30 September 2006; revised 6 December 2006; published 25 April 2007) This work was partly supported by the US Department of Energy under Grant No. DE-FC26-02NT41631. We thank E.A. Kotomin and S. Piskunov for fruitful discussions.Attached Files
Published - HEIprb07a.pdf
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Additional details
- Eprint ID
- 8560
- Resolver ID
- CaltechAUTHORS:HEIprb07a
- DE-FC26-02NT41631
- Department of Energy (DOE)
- Created
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2007-08-20Created from EPrint's datestamp field
- Updated
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2021-11-08Created from EPrint's last_modified field