Finite-Temperature Properties of Ba(Zr,Ti)O3 Relaxors from First Principles

A. R. Akbarzadeh, S. Prosandeev, Eric J. Walter, A. Al-Barakaty, and L. Bellaiche
Phys. Rev. Lett. 108, 257601 – Published 20 June 2012
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Abstract

A first-principles-based technique is developed to investigate the properties of Ba(Zr,Ti)O3 relaxor ferroelectrics as a function of temperature. The use of this scheme provides answers to important, unresolved and/or controversial questions such as the following. What do the different critical temperatures usually found in relaxors correspond to? Do polar nanoregions really exist in relaxors? If yes, do they only form inside chemically ordered regions? Is it necessary that antiferroelectricity develop in order for the relaxor behavior to occur? Are random fields and random strains really the mechanisms responsible for relaxor behavior? If not, what are these mechanisms? These ab initio based calculations also lead to deep microscopic insight into relaxors.

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  • Received 8 April 2012

DOI:https://doi.org/10.1103/PhysRevLett.108.257601

© 2012 American Physical Society

Authors & Affiliations

A. R. Akbarzadeh1, S. Prosandeev2,3, Eric J. Walter4, A. Al-Barakaty5, and L. Bellaiche2

  • 1Wiess School of Natural Sciences, Rice University, 6100 Main Street, MS-103, Houston, Texas 77005, USA
  • 2Physics Department and Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, Arkansas 72701, USA
  • 3Physics Department and Institute of Physics, South Federal University, 344090 Rostov on Don, Russia
  • 4Department of Physics, College of William and Mary, Williamsburg, Virginia 23187, USA
  • 5Physics Department, Teacher College, Umm Al-Qura University, Makkah, Saudi Arabia

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Issue

Vol. 108, Iss. 25 — 22 June 2012

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