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.

10 pages

References in corpus (3)

• Ab initio study of the phase diagram of epitaxial BaTiO3
• Tunability of the dielectric response of epitaxially strained SrTiO3 from first principles
• First-principles study of symmetry lowering in relaxed BaTiO3/SrTiO3 superlattices

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