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Title: Favorable Concurrence of Static and Dynamic Phenomena at the Morphotropic Phase Boundary of x BiNi 0.5 Zr 0.5 O 3 - ( 1 - x ) PbTiO 3

We demonstrate that the morphotropic phase boundary of the lead-free ferroelectric system x BiNi 0.5 Zr 0.5 O 3 - ( 1 - x ) PbTiO 3 (NBT-xBT) can be uniquely distinguished by a reduced polarizationstate along with a non-uniform attening of the local potential function of A- and B-site cationsof the perovskite-type structure. This establishes a robust structure-property connections based onthe atomic-level structural correlations which elucidates the long-standing question: why the MPBof NBT-xBT does not excel as much as Pb-based materials do; and further help to develop strategyin designing ecient lead-free ferroelectric systems.
Authors:
 [1] ;  [2] ;  [3] ; ORCiD logo [4] ;  [1]
  1. Univ. of Hamburg (Germany). Inst. for Theoretical Physics
  2. Univ. of Erlangen-Nuremberg (Germany)
  3. Univ. of Science and Technology Beijing (China)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 119; Journal Issue: 20; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1427697
Alternate Identifier(s):
OSTI ID: 1409138

Datta, Kaustuv, Neder, Reinhard, Chen, J., Neuefeind, Joerg C., and Mihailova, B.. Favorable Concurrence of Static and Dynamic Phenomena at the Morphotropic Phase Boundary of xBiNi0.5Zr0.5O3-(1-x)PbTiO3. United States: N. p., Web. doi:10.1103/PhysRevLett.119.207604.
Datta, Kaustuv, Neder, Reinhard, Chen, J., Neuefeind, Joerg C., & Mihailova, B.. Favorable Concurrence of Static and Dynamic Phenomena at the Morphotropic Phase Boundary of xBiNi0.5Zr0.5O3-(1-x)PbTiO3. United States. doi:10.1103/PhysRevLett.119.207604.
Datta, Kaustuv, Neder, Reinhard, Chen, J., Neuefeind, Joerg C., and Mihailova, B.. 2017. "Favorable Concurrence of Static and Dynamic Phenomena at the Morphotropic Phase Boundary of xBiNi0.5Zr0.5O3-(1-x)PbTiO3". United States. doi:10.1103/PhysRevLett.119.207604. https://www.osti.gov/servlets/purl/1427697.
@article{osti_1427697,
title = {Favorable Concurrence of Static and Dynamic Phenomena at the Morphotropic Phase Boundary of xBiNi0.5Zr0.5O3-(1-x)PbTiO3},
author = {Datta, Kaustuv and Neder, Reinhard and Chen, J. and Neuefeind, Joerg C. and Mihailova, B.},
abstractNote = {We demonstrate that the morphotropic phase boundary of the lead-free ferroelectric system xBiNi0.5Zr0.5O3-(1-x)PbTiO3 (NBT-xBT) can be uniquely distinguished by a reduced polarizationstate along with a non-uniform attening of the local potential function of A- and B-site cationsof the perovskite-type structure. This establishes a robust structure-property connections based onthe atomic-level structural correlations which elucidates the long-standing question: why the MPBof NBT-xBT does not excel as much as Pb-based materials do; and further help to develop strategyin designing ecient lead-free ferroelectric systems.},
doi = {10.1103/PhysRevLett.119.207604},
journal = {Physical Review Letters},
number = 20,
volume = 119,
place = {United States},
year = {2017},
month = {11}
}