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Effects of Vacancies on Properties of Relaxor Ferroelectrics: A First-Principles Study

Published

Author(s)

L Bellaiche, Jorge Iniguez, Eric J. Cockayne, Benjamin P. Burton

Abstract

A first-principles-based model is developed to investigate the influence of lead vacancies on the properties of relaxor ferroelectric Pb(Sc1/2Nb1/2)O3 (PSN). Lead vacancies generate large, inhomogeneous, electric fields that reduce barriers between energy minima for different polarization directions. This naturally explains why relaxors with significant lead vacancy concentrations have broadened dielectric peaks at lower temperatures, and why lead vacancies smear properties in the neighborhood of the ferroelectric transition in PSN. We also reconsider the conventional wisdom that lead vacancies reduce the magnitude of dielectric response.
Citation
Physical Review B (Condensed Matter and Materials Physics)
Volume
75

Keywords

cation vacancies, dielectric permittivity, point defects, relaxor ferroelectrics

Citation

Bellaiche, L. , Iniguez, J. , Cockayne, E. and Burton, B. (2007), Effects of Vacancies on Properties of Relaxor Ferroelectrics: A First-Principles Study, Physical Review B (Condensed Matter and Materials Physics), [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=850976 (Accessed May 30, 2024)

Issues

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Created February 12, 2007, Updated October 12, 2021