Using an extension of a first-principles method developed by King-Smith and Vanderbilt [Phys. Rev. B {\bf 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.
@article{arxiv.cond-mat/0506777,
title = {First-principles study of epitaxial strain in perovskites},
author = {Oswaldo Dieguez and Karin M. Rabe and David Vanderbilt},
journal= {arXiv preprint arXiv:cond-mat/0506777},
year = {2009}
}