First-principles study of epitaxial strain in perovskites

By O. Diéguez, K. Rabe, D. Vanderbilt. 2005

234 citations recorded by the source corpus.

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: $\mathrm{Ba}\mathrm{Ti}{\mathrm{O}}_{3}$, $\mathrm{Sr}\mathrm{Ti}{\mathrm{O}}_{3}$, $\mathrm{Ca}\mathrm{Ti}{\mathrm{O}}_{3}$, $\mathrm{K}\mathrm{Nb}{\mathrm{O}}_{3}$, $\mathrm{Na}\mathrm{Nb}{\mathrm{O}}_{3}$, $\mathrm{Pb}\mathrm{Ti}{\mathrm{O}}_{3}$, $\mathrm{Pb}\mathrm{Zr}{\mathrm{O}}_{3}$, and $\mathrm{Ba}\mathrm{Zr}{\mathrm{O}}_{3}$. 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.

Subfields: Electronic, Optical and Magnetic Materials, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/ca7bb2aaccf5ec8297af0957e6a4d00089eec982

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In Electronic, Optical and Magnetic Materials

In Materials Chemistry

Citations in the corpus

Strain Tuning of Ferroelectric Thin Films (2007, methodology): “The full first-principles results so far obtained for PbTiO3 (132), SrTiO3 (133), BaTiO3 (78), and BiFeO3 (134) have been extended to an additional five perovskite oxides through the use of a parameterized form for the total energy (135).”