First-principles study of epitaxial strain in perovskites

Abstract

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: BaTiO$_3$, SrTiO$_3$, CaTiO$_3$, KNbO$_3$, NaNbO$_3$, PbTiO$_3$, PbZrO$_3$, and BaZrO$_3$. 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.