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- W2608391106 abstract "The role of defects in solids of mixed ionic-covalent bonds such as ferroelectric oxides is complex. Current understanding of defects on ferroelectric properties at the single-defect level remains mostly at the empirical level, and the detailed atomistic mechanisms for many defect-mediated polarization-switching processes have not been convincingly revealed quantum mechanically. We simulate the polarization-electric field (P-E) and strain-electric field ({epsilon}-E) hysteresis loops for BaTiO3 in the presence of generic defect dipoles with large-scale molecular dynamics and provide a detailed atomistic picture of the defect dipole-enhanced electromechanical coupling. We develop a general first-principles-based atomistic model, enabling a quantitative understanding of the relationship between macroscopic ferroelectric properties and dipolar impurities of different orientations, concentrations, and dipole moments. We find that the collective orientation of dipolar defects relative to the external field is the key microscopic structure feature that leads to enhanced electromechanical coupling. We show that a small concentration (0.1 at.%) of defect dipoles dramatically improves electromechanical response. This offers the opportunity to improve the performance of inexpensive polycrystalline ferroelectric ceramics through defect dipole engineering for a range of applications including piezoelectric sensors, actuators, and transducers." @default.
- W2608391106 created "2017-05-05" @default.
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- W2608391106 date "2017-04-22" @default.
- W2608391106 modified "2023-09-25" @default.
- W2608391106 title "Origin of Defect Dipole-Enhanced Electromechanical Coupling" @default.
- W2608391106 hasPublicationYear "2017" @default.
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