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Integrated Ferroelectrics
An International Journal
Volume 108, 2009 - Issue 1
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Original Articles

AB INITIO CALCULATIONS OF SrTiO3, BaTiO3, PbTiO3, CaTiO3 AND BaZrO3 (001) AND (011) SURFACES

R. I. EGLITIS Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., Riga, LV, 1063, Latvia
Pages 11-20 | Received 31 Mar 2009, Accepted 14 Aug 2009, Published online: 20 Sep 2010
 
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Abstract

I present results of calculations of surface relaxations and rumplings for the (001) and (011) surfaces of BaZrO3 and ATiO3 perovskites (A = Sr, Ba, Pb and Ca) using a hybrid B3PW description of exchange and correlation. The (001) surface energies of AO, TiO2 and ZrO2 terminations are found to be comparable with each other for all five materials. The surface energies for BaZrO3, SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (011) surfaces for all terminations are considerably larger than for (001) surfaces. We predict a considerable increase in the Ti-O (Zr-O) chemical bond covalency near the (011) surface as compared both to the bulk and to the (001) surface.

ACKNOWLEDGMENTS

This work was partly supported by the Latvian Council of Science.

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