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Title: Dynamics of antiferroelectric phase transition in PbZrO 3

The dynamics of the phase transition in antiferroelectric PbZrO 3 which is a subject of a decades long debate, is examined using first-principles-based simulations. This is achieved through development of a computational approach that allows calculations of generalized complex susceptibilities at an arbitrary point of the Brillouin zone. Application of this approach to the case of PbZrO 3 predicts the temperature evolution of many of its lattice modes, some of which remain elusive or even ``invisible'' in experiments. Here, the computational data suggest that two lattice modes are primarily responsible for the antiferroelectric phase transition in this material: the one associated with oxygen octahedra tilts dynamics and the other due to lead ions antipolar vibrations.
Authors:
 [1] ;  [1]
  1. Univ. of South Florida, Tampa, FL (United States)
Publication Date:
Grant/Contract Number:
SC0005245
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 96; Journal Issue: 18; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Research Org:
Univ. of South Florida, Tampa, FL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1410294
Alternate Identifier(s):
OSTI ID: 1410380

Fthenakis, Z. G., and Ponomareva, Inna. Dynamics of antiferroelectric phase transition in PbZrO3. United States: N. p., Web. doi:10.1103/PhysRevB.96.184110.
Fthenakis, Z. G., & Ponomareva, Inna. Dynamics of antiferroelectric phase transition in PbZrO3. United States. doi:10.1103/PhysRevB.96.184110.
Fthenakis, Z. G., and Ponomareva, Inna. 2017. "Dynamics of antiferroelectric phase transition in PbZrO3". United States. doi:10.1103/PhysRevB.96.184110.
@article{osti_1410294,
title = {Dynamics of antiferroelectric phase transition in PbZrO3},
author = {Fthenakis, Z. G. and Ponomareva, Inna},
abstractNote = {The dynamics of the phase transition in antiferroelectric PbZrO3 which is a subject of a decades long debate, is examined using first-principles-based simulations. This is achieved through development of a computational approach that allows calculations of generalized complex susceptibilities at an arbitrary point of the Brillouin zone. Application of this approach to the case of PbZrO3 predicts the temperature evolution of many of its lattice modes, some of which remain elusive or even ``invisible'' in experiments. Here, the computational data suggest that two lattice modes are primarily responsible for the antiferroelectric phase transition in this material: the one associated with oxygen octahedra tilts dynamics and the other due to lead ions antipolar vibrations.},
doi = {10.1103/PhysRevB.96.184110},
journal = {Physical Review B},
number = 18,
volume = 96,
place = {United States},
year = {2017},
month = {11}
}