Physics – Computational Physics
Scientific paper
2010-04-29
Physics
Computational Physics
7 pages, 2 figures
Scientific paper
Using first-principles density functional calculations, we study the interplay of ferroelectricity and polar discontinuities in a range of 1-1 oxide superlattices, built out of ferroelectric and paraelectric components. Studies have been carried out for a varied choice of chemical composition of the components. We find that, when polar interfaces are present, the polar discontinuities induce off- centric movements in the ferroelectric layers, even though the ferroelectric is only one unit cell thick. The distortions yield non-switchable polarizations, with magnitudes comparable to those of the corresponding bulk ferroelectrics. In contrast, in superlattices with no polar discontinuity at the interfaces, the off-centric movements in the ferroelectric layer are usually suppressed. The details of the behavior and functional properties are, however, found to be sensitive to epitaxial strain, rotational instabilities and second-order Jahn-Teller activity, and are therefore strongly in uenced by the chemical composition of the paraelectric layer.
Das Hena
Saha-Dasgupta Tanusri
Spaldin Nicola A.
Waghmare Umesh V.
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