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Density functional simulation of the BaZrO3 (011) surface structure

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.

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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.

Item Type:Article
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Merinov, Boris0000-0002-2783-4262
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.
Funding AgencyGrant Number
Department of Energy (DOE)DE-FC26-02NT41631
Subject Keywords:density functional theory; barium compounds; surface structure; atomic structure; surface energy; free energy; ion exchange
Issue or Number:15
Record Number:CaltechAUTHORS:HEIprb07a
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:8560
Deposited By: Archive Administrator
Deposited On:20 Aug 2007
Last Modified:08 Nov 2021 20:51

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