Density functional simulation of the BaZrO₃ (011) surface structure

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Eugene Heifets, Justin Ho, and Boris Merinov
California Institute of Technology, MS 139-74, Pasadena, California 91125, USA

Received 30 September 2006; revised 6 December 2006; published 25 April 2007

Theatomic structure and charge redistribution of different terminations of BaZrO₃(011) surfaces have been studied using density functional simulations. Wefound that the O-terminated (011) flat surface had the smallestcleavage energy among (011) surfaces, but this value was stilltwice as large as for the formation of a pairof complimentary (001) surfaces. The density functional calculations allowed usto estimate the excess surface Gibb's free energy and tocompare stability of different (011) surfaces as a function ofchemical environment. In addition, we compared stability of BaZrO₃ (011)surfaces with respect to BaZrO₃ (001) surfaces. Within boundaries, whereBaZrO₃ does not decompose, only the Ba- and O-terminated (011)surfaces appeared to be stable. However, if (001) surfaces arealso taken into consideration, the BaO-terminated (001) surface is theonly stable surface among all considered (001) and (011) surfaces.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.75.155431
DOI:	10.1103/PhysRevB.75.155431
PACS:	68.35.Bs; 68.35.Md; 68.47.Gh; 73.43.Cd 68.35.Bs Structure of clean solid surfaces (reconstruction) 68.35.Md Surface thermodynamics and surface energies of solids 68.47.Gh Oxide surfaces 73.43.Cd Theory and modeling (quantum Hall effect) YEAR: 2007
KEYWORDS:	density functional theory, barium compounds, surface structure, atomic structure, surface energy, free energy, ion exchange

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