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

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

2006-10-04

arxiv.org/abs/cond-mat/0610093v1

Physics

Condensed Matter

Materials Science

11 pages, 1 figure

Scientific paper

10.1103/PhysRevB.75.014111

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.

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