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This content will become publicly available on November 27, 2018

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