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

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.

2 figures, 3 tables

Cited by in corpus (19)

• Robust Ferroelectricity in Monolayer Group-IV Monochalcogenides
• Structure and properties of functional oxide thin films: Insights from electronic-structure calculations
• Discovery of Intrinsic Ferromagnetic Ferroelectricity in Transition Metal Halides Monolayer
• Highly-confined spin-polarized two-dimensional electron gas in SrTiO${}_3$/SrRuO${}_3$ superlattices
• Charge transfer driven emergent phenomena in oxide heterostructures
• Interlayer Sliding-Induced Intralayer Ferroelectric Switching in Bilayer Group-IV Monochalcogenides
• Interplay of couplings between antiferrodistortive, ferroelectric, and strain degrees of freedom in monodomain PbTiO${}_3$/SrTiO${}_3$ superlattices
• Emergence of a Dynamic Super-Structural Order Integrating Antiferroelectric and Antiferrodistortive Competing Instabilities in EuTiO3
• Mapping the energy surface of PbTiO3 in multidimensional electric-displacement space
• Electrostriction coefficient of ferroelectric materials from ab initio computation
• Oxygen vacancy formation energies in PbTiO${}_3$/SrTiO${}_3$ superlattice
• Modeling functional piezoelectricity in perovskite superlattices with competing instabilities
• Interface control of ferroelectricity in LaNiO3-BaTiO3 superlattices
• Cation ordering induced polarization enhancement for $PbTi{O}_3$-$SrTi{O}_3$ ferroelectric-dielectric superlattices
• Piezoelectric properties of ferroelectric perovskite superlattices with polar discontinuity
• Interface induced giant magnetoelectric coupling in multiferroic superlattices
• Optically Induced Picosecond Lattice Compression in the Dielectric Component of a Strongly Coupled Ferroelectric/Dielectric Superlattice
• Tip-Based Proximity Ferroelectric Switching and Piezoelectric Response in Wurtzite Multilayers
• Chemical control of polymorphism and ferroelectricity in PbTiO3 and SrTiO3 monolayers and bilayers