First-principles study of epitaxial strain in perovskites

Details First-principles study of epitaxial strain in perovskites First-principles study of epitaxial strain in perovskites

2005-06-29

arxiv.org/abs/cond-mat/0506777v1

Phys. Rev. B 72, 144101 (2005)

Physics

Condensed Matter

Materials Science

10 pages

Scientific paper

10.1103/PhysRevB.72.144101

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.

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