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arXiv · 1009.1448

Interface enhancement of ferroelectricity in CaTiO$_3$/BaTiO$_3$ superlattices

Xifan Wu·Karin M. Rabe·David Vanderbilt
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Abstract

We carry out first-principles calculations for CaTiO$_3$/BaTiO$_3$ superlattices with epitaxial strain corresponding to growth on a SrTiO$_3$ substrate, and consider octahedral rotations as well as ferroelectric distortions. The calculations are done as a function of electric displacement field, and both a macroscopic and a local electrostatic analysis are carried out. We find that strong octahedral rotations occur for TiO$_6$ octahedra sandwiched between CaO layers on both sides, but are strongly suppressed if either neighboring layer is a BaO layer. Due to the resulting enhancement of the ferroelectric instability in the BaO-neighboring octahedra, we find that overall the ferroelectric instability of the superlattice is enhanced by the interface. Thus, short-period superlattices in this system have a larger ferroelectric polarization than longer-period ones of the same average composition, contrary to the expected trend.

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Xifan Wu, Karin M. Rabe, David Vanderbilt. 2010-09-08. Interface enhancement of ferroelectricity in CaTiO$_3$/BaTiO$_3$ superlattices. https://doi.org/10.1103/physrevb.83.020104

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