Effects of vacancies on the properties of disordered ferroelectrics: A first-principles study

2006/10/04 by L. Bellaiche, L. Bellaïche, Jorge Iniguez +4
Engineering · Materials Science · Physics and Astronomy · #Acoustic Wave Resonator Technologies #Condensed matter physics #Ferroelectric and Piezoelectric Materials #Materials science #Multiferroics and related materials #Physics #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.75.014111

11 pages, 1 figure

arxiv created 2006/10/04 · openalex publication_date 2007/01/22 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

A first-principles-based model is developed to investigate the influence of lead vacancies on the properties of the disordered Pb(Sc_1∕2Nb_1∕2)O₃ (PSN) ferroelectric. Lead vacancies generate large, inhomogeneous, electric fields that reduce barriers between energy minima for different polarization directions. This naturally explains why disordered ferroelectrics 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.

Citations

• Phase Diagram ofPb(Zr,Ti)O3Solid Solutions from First Principles
• Finite-Temperature Properties ofPb(Zr1−xTix)O3Alloys from First Principles
• Equation of State Calculations by Fast Computing Machines
• Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
• Self-Consistent Equations Including Exchange and Correlation Effects