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arXiv · 0801.4071

First-principles modeling of strain in perovskite ferroelectric thin films

Oswaldo Diéguez·David Vanderbilt
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Abstract

We review the role that first-principles calculations have played in understanding the effects of substrate-imposed misfit strain on epitaxially grown perovskite ferroelectric films. We do so by analyzing the case of BaTiO$_3$, complementing our previous publications on this subject with unpublished data to help explain in detail how these calculations are done. We also review similar studies in the literature for other perovskite ferroelectric-film materials.

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Oswaldo Diéguez, David Vanderbilt. 2008-01-26. First-principles modeling of strain in perovskite ferroelectric thin films. https://doi.org/10.1080/01411590802233388

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