Heifets, Eugene and Ho, Justin and Merinov, Boris (2007) Density functional simulation of the BaZrO3 (011) surface structure. Physical Review B, 75 (15). Art. No. 155431. ISSN 1098-0121. doi:10.1103/PhysRevB.75.155431. https://resolver.caltech.edu/CaltechAUTHORS:HEIprb07a
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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.
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| 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. | ||||||
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| Subject Keywords: | density functional theory; barium compounds; surface structure; atomic structure; surface energy; free energy; ion exchange | ||||||
| Issue or Number: | 15 | ||||||
| DOI: | 10.1103/PhysRevB.75.155431 | ||||||
| Record Number: | CaltechAUTHORS:HEIprb07a | ||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:HEIprb07a | ||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||
| ID Code: | 8560 | ||||||
| Collection: | CaltechAUTHORS | ||||||
| Deposited By: | Archive Administrator | ||||||
| Deposited On: | 20 Aug 2007 | ||||||
| Last Modified: | 08 Nov 2021 20:51 |
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