Phys. Rev. B 72, 144101 (2005) [9 pages]First-principles study of epitaxial strain in perovskitesReceived 29 June 2005; revised 5 August 2005; published 3 October 2005 Using an extension of a first-principles method developed by King-Smith and Vanderbilt Phys. Rev. B 49 5828 (1994)], we investigate the effects of in-plane epitaxial strain on the ground-state structure and polarization of eight perovskite oxides: BaTiO3, SrTiO3, CaTiO3, KNbO3, NaNbO3, PbTiO3, PbZrO3, and BaZrO3. In addition, we investigate the effects of a nonzero normal stress. The results are shown to be useful in predicting the structure and polarization of perovskite oxide thin films and superlattices. © 2005 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.72.144101
DOI:
10.1103/PhysRevB.72.144101
PACS:
77.84.Dy, 77.55.+f, 77.80.Bh, 81.05.Zx
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