First-principles study of epitaxial strain in perovskites

Oswaldo Diéguez; Karin M. Rabe; David Vanderbilt

doi:10.1103/PhysRevB.72.144101

First-principles study of epitaxial strain in perovskites

Oswaldo Diéguez, Karin M. Rabe, David Vanderbilt

School of Arts and Sciences, Physics & Astronomy

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258 Scopus citations

Abstract

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.

Original language	English (US)
Article number	144101
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	72
Issue number	14
DOIs	https://doi.org/10.1103/PhysRevB.72.144101
State	Published - Oct 1 2005

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1103/PhysRevB.72.144101

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AB - 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.

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First-principles study of epitaxial strain in perovskites

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