Huge enhancement of electronmechanical responses in compositionally modulated PZT

Abstract

Monte Carlo simulations based on a first-principles-derived Hamiltonian are conducted to study the properties of PZT alloys compositionally modulated along the [100] pseudocubic direction near the morphotropic phase boundary (MPB). It is shown that compositional modulation causes the polarization to continuously rotate away from the modulation direction, resulting in the unusual triclinic and C-type monoclinic ground states and huge enhancement of electromechanical responses (the peak of piezoelectric coefficient is as high as 30000 pC/N). The orientation dependence of dipole-dipole interaction in modulated structure is revealed as the microscopic mechanism to be responsible for these anomalies.

arXiv comment5 pages, 4 figures

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• Ab initio linear response and frozen phonons for the relaxor PMN (PbMg1/3Nb2/3O3)
• First-principles study of competing ferroelectric and antiferroelectric instabilities in BaTiO3/BaO superlattices
• A ferroelectric problem beyond the conventional scaling law