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Title: Search for ferroelectricity in fluoroperovskites: comparison between LiNiF 3 and NaNiF 3

Abstract

Employing first-principles calculations, we have investigated the possible existence of the ferroelectric instability in the G-type antiferromagnetic NaNiF 3 and LiNiF 3 fluoroperovskites. The behavior of the unstable modes, at the cubic high-symmetry structure, is studied as a function of pressure. This study shows the vibrational landscape and define the conditions to drive the ferroelectricity in these materials, where the A-site dominates the polar instabilities.

Authors:
; ;
Publication Date:
Research Org.:
West Virginia Univ., Morgantown, WV (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1594046
Grant/Contract Number:  
[SC0016176]
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physics. Conference Series
Additional Journal Information:
[ Journal Volume: 1247]; Journal ID: ISSN 1742-6588
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Garcia-Castro, A. C., Quintero, J. H., and Romero, A. H. Search for ferroelectricity in fluoroperovskites: comparison between LiNiF3 and NaNiF 3. United States: N. p., 2019. Web. doi:10.1088/1742-6596/1247/1/012045.
Garcia-Castro, A. C., Quintero, J. H., & Romero, A. H. Search for ferroelectricity in fluoroperovskites: comparison between LiNiF3 and NaNiF 3. United States. doi:10.1088/1742-6596/1247/1/012045.
Garcia-Castro, A. C., Quintero, J. H., and Romero, A. H. Sat . "Search for ferroelectricity in fluoroperovskites: comparison between LiNiF3 and NaNiF 3". United States. doi:10.1088/1742-6596/1247/1/012045. https://www.osti.gov/servlets/purl/1594046.
@article{osti_1594046,
title = {Search for ferroelectricity in fluoroperovskites: comparison between LiNiF3 and NaNiF 3},
author = {Garcia-Castro, A. C. and Quintero, J. H. and Romero, A. H.},
abstractNote = {Employing first-principles calculations, we have investigated the possible existence of the ferroelectric instability in the G-type antiferromagnetic NaNiF3 and LiNiF3 fluoroperovskites. The behavior of the unstable modes, at the cubic high-symmetry structure, is studied as a function of pressure. This study shows the vibrational landscape and define the conditions to drive the ferroelectricity in these materials, where the A-site dominates the polar instabilities.},
doi = {10.1088/1742-6596/1247/1/012045},
journal = {Journal of Physics. Conference Series},
number = ,
volume = [1247],
place = {United States},
year = {2019},
month = {6}
}

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