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The role of defects in solids of mixed ionic-covalent bonds such asferroelectric oxides is complex. Current understanding of defects onferroelectric properties at the single-defect level remains mostly at theempirical level, and the detailed atomistic mechanisms for many defect-mediatedpolarization-switching processes have not been convincingly revealed quantummechanically. We simulate the polarization-electric field (P-E) andstrain-electric field ({$\epsilon$}-E) hysteresis loops for BaTiO3 in thepresence of generic defect dipoles with large-scale molecular dynamics andprovide a detailed atomistic picture of the defect dipole-enhancedelectromechanical coupling. We develop a general first-principles-basedatomistic model, enabling a quantitative understanding of the relationshipbetween macroscopic ferroelectric properties and dipolar impurities ofdifferent orientations, concentrations, and dipole moments. We find that thecollective orientation of dipolar defects relative to the external field is thekey microscopic structure feature that strongly affects materialshardening/softening and electromechanical coupling. We show that a smallconcentration (0.1 at.%) of defect dipoles dramatically improveselectromechanical response. This offers the opportunity to improve theperformance of inexpensive polycrystalline ferroelectric ceramics throughdefect dipole engineering for a range of applications including piezoelectricsensors, actuators, and transducers.

Multiscale Simulations of Defect Dipole-Enhanced Electromechanical Coupling at Dilute Defect Concentrations