Effects of Vacancies on Properties of Relaxor Ferroelectrics: A First-Principles Study
L Bellaiche, Jorge Iniguez, Eric J. Cockayne, Benjamin P. Burton
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.
Physical Review B (Condensed Matter and Materials Physics)
, Iniguez, J.
, Cockayne, E.
and Burton, B.
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 December 2, 2023)