First-principles modeling of strain in perovskite ferroelectric thin films

Details First-principles modeling of strain in perovskite ferroelectric thin films First-principles modeling of strain in perovskite ferroelectric thin films

2008-01-26

arxiv.org/abs/0801.4071v1

Phase Transitions 81, 607 (2008)

Physics

Condensed Matter

Materials Science

14 pages, submitted to Phase Transitions

Scientific paper

10.1080/01411590802233388

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 We do so by analyzing the case of BaTiO$_3$, complementing our previous publications on this subject with unpublished data to help explain in detail how these calculations are done.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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