Search for ferroelectricity in fluoroperovskites: comparison between LiNiF3 and NaNiF3

Garcia-Castro, A. C.; Quintero, J. H.; Romero, A. H.

doi:10.1088/1742-6596/1247/1/012045

Title: Search for ferroelectricity in fluoroperovskites: comparison between LiNiF₃ and NaNiF₃

Abstract

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.

Authors:

Garcia-Castro, A. C. ^[1]; Quintero, J. H. ^[1]; Romero, A. H. ^[2]

Univ. Industrial de Santander, Bucaramanga (Colombia)
West Virginia Univ., Morgantown, WV (United States)

Publication Date:: Mon Jun 17 00:00:00 EDT 2019

Research Org.:: West Virginia Univ., Morgantown, WV (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

OSTI Identifier:: 1594046

Grant/Contract Number:: SC0016176; ACI-1053575; 1434897; OAC-1740111

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 NaNiF3.  United States: N. p., 2019. 
Web.  doi:10.1088/1742-6596/1247/1/012045.

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                    Garcia-Castro, A. C., Quintero, J. H., & Romero, A. H. Search for ferroelectricity in fluoroperovskites: comparison between LiNiF3 and NaNiF3.  United States.  https://doi.org/10.1088/1742-6596/1247/1/012045

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                    Garcia-Castro, A. C., Quintero, J. H., and Romero, A. H. Mon .  
"Search for ferroelectricity in fluoroperovskites: comparison between LiNiF3 and NaNiF3".  United States.  https://doi.org/10.1088/1742-6596/1247/1/012045.  https://www.osti.gov/servlets/purl/1594046.

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@article{osti_1594046,

  title        = {Search for ferroelectricity in fluoroperovskites: comparison between LiNiF3 and NaNiF3},

  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         = {Mon Jun 17 00:00:00 EDT 2019},

  month        = {Mon Jun 17 00:00:00 EDT 2019}

}

Copy to clipboard

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Works referenced in this record:

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Title: Search for ferroelectricity in fluoroperovskites: comparison between LiNiF3 and NaNiF3

Abstract

Citation Formats

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Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators journal, August 1995

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Revival of the magnetoelectric effect journal, April 2005

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First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures journal, October 2008

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Title: Search for ferroelectricity in fluoroperovskites: comparison between LiNiF₃ and NaNiF₃

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995

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Projector augmented-wave method
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Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
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Geometric ferroelectricity in fluoroperovskites
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Strain-Engineered Multiferroicity in $P n m a$ ${NaMnF}_{3}$ Fluoroperovskite
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Revival of the magnetoelectric effect
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First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures
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