Cooperative Couplings between Octahedral Rotations and Ferroelectricity in Perovskites

Abstract

The structure of ABO3 perovskites is dominated by two types of unstable modes, namely, the oxygen octahedral rotation (AFD) and ferroelectric (FE) mode. It is generally believed that such AFD and FE modes tend to compete and suppress each other. Here we use first-principles methods to show that a dual nature of the AFD-FE coupling, which turns from competitive to cooperative as the AFD mode strengthens, occurs in numerous perovskite oxides. We provide a unified model of such a dual interaction by introducing novel high-order coupling terms, and explain the atomistic origin of the resulting new form of ferroelectricity in terms of universal steric mechanisms. We also predict that such a novel form of ferroelectricity leads to atypical behaviors, such as an enhancement of the electric polarization under hydrostatic pressure.

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Cited by in corpus (7)

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• Structural Properties of Two-Dimensional Strontium Titanate: A First-Principles Investigation
• Computational studies on magnetism and ferroelectricity
• Pressure-induced metal-insulator transition in oxygen-deficient LiNbO${}_3$-type ferroelectrics
• Chemical control of polymorphism and ferroelectricity in PbTiO3 and SrTiO3 monolayers and bilayers