Computational studies of lead-based relaxor ferroelectrics

Hiroyuki Takenaka, Ilya Grinberg, Young Han Shin, Andrew M. Rappe

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

Relaxor ferroelectrics have been a focus of intense attention due to their fascinating physical properties. Their diffuse phase transitions have been explained by the polar nanoregion model. Nevertheless, fundamental characterization of structure and dynamics in relaxors is still a long-standing challenge. Better scientific understanding of the microscopic origins of relaxor behavior is also required to improve efficiencies of relaxor based devices. Our molecular dynamics studies in 0.75PbMg1/3Nb2/3O3-0.25PbTiO3 showed good agreement with experimental data and revealed conflicts with the current polar nanoregion model. Here, we review our work and propose an alternate model for structure and dynamics in the relaxor phase.

Original languageEnglish
Pages (from-to)1-13
Number of pages13
JournalFerroelectrics
Volume469
Issue number1
DOIs
StatePublished - 13 Sep 2014
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2014 Taylor & Francis Group, LLC.

Funding

This work was supported by the Office of Naval Research, under Grant No. N00014-12-1-1033 and by the NSF under grant DMR-1124696. Computational support was provided by a Challenge Grant from the HPCMO of the U.S. Department of Defense.

FundersFunder number
National Science FoundationDMR-1124696
U.S. Department of Defense
Office of Naval ResearchN00014-12-1-1033

    Keywords

    • Relaxor ferroelectrics
    • dielectric dispersion
    • dipole relaxation time
    • dynamics

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