First-principles modeling of strain in perovskite ferroelectric thin films

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 We do so by analyzing the case of BaTiO${}_3$, complementing our previous publications on this subject with unpublished data to help explain in detail how these calculations are done.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

14 pages, submitted to Phase Transitions

References in corpus (5)

• Effect of epitaxial strain on the spontaneous polarization of thin film ferroelectrics
• Suppressed dependence of polarization on epitaxial strain in highly polar ferroelectrics
• The Mott insulator LaTiO_3 in heterostructures with SrTiO_3 is metallic
• Systematic {\em ab initio} study of the phase diagram of epitaxially strained SrTiO${}_3$
• Theoretical phase diagram of ultrathin films of incipient ferroelectrics

Cited by in corpus (4)

• Effect of high pressure on multiferroic BiFeO3
• Phase transitions and ferroelectrics: revival and the future in the field
• Polymorphism in Bi-based perovskite oxides: a first-principles study
• Convert widespread paraelectric perovskite to ferroelectrics