(Ba,K,La) ZrO3 as a possible lead-free ferroelectric: Density functional calculations

(Ba,K,La) ZrO3 as a possible lead-free ferroelectric: Density functional calculations

First-principles supercell calculations are used to investigate the lattice distortions in BaZrO3 heavily codoped with K and La. We find that nonferroelectric BaZrO3 can be made ferroelectric in this way. The ferroelectricity is the result of La off-centerings and can be understood using ionic size...

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Main Authors: R. Kagimura, M. Suewattana, D. J. Singh
Other Authors: Oak Ridge National Laboratory
Format: Article
Published: 2018
Subjects:
Materials Science
Physics and Astronomy
Online Access:https://repository.li.mahidol.ac.th/handle/123456789/19395
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spelling th-mahidol.193952018-07-12T09:52:28Z (Ba,K,La) ZrO3 as a possible lead-free ferroelectric: Density functional calculations R. Kagimura M. Suewattana D. J. Singh Oak Ridge National Laboratory University of Tennessee, Knoxville Mahidol University Materials Science Physics and Astronomy First-principles supercell calculations are used to investigate the lattice distortions in BaZrO3 heavily codoped with K and La. We find that nonferroelectric BaZrO3 can be made ferroelectric in this way. The ferroelectricity is the result of La off-centerings and can be understood using ionic size considerations. In particular, size disorder on the perovskite A site suppresses the tendency toward octahedral tilts with substitution of the small La ion. This results in A -site driven ferroelectricity. © 2008 The American Physical Society. 2018-07-12T02:33:21Z 2018-07-12T02:33:21Z 2008-07-07 Article Physical Review B - Condensed Matter and Materials Physics. Vol.78, No.1 (2008) 10.1103/PhysRevB.78.012103 1550235X 10980121 2-s2.0-47349106945 https://repository.li.mahidol.ac.th/handle/123456789/19395 Mahidol University SCOPUS https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=47349106945&origin=inward
institution Mahidol University
building Mahidol University Library
continent Asia
country Thailand
Thailand
content_provider Mahidol University Library
collection Mahidol University Institutional Repository
topic Materials Science
Physics and Astronomy
spellingShingle Materials Science
Physics and Astronomy
R. Kagimura
M. Suewattana
D. J. Singh
(Ba,K,La) ZrO3 as a possible lead-free ferroelectric: Density functional calculations
description First-principles supercell calculations are used to investigate the lattice distortions in BaZrO3 heavily codoped with K and La. We find that nonferroelectric BaZrO3 can be made ferroelectric in this way. The ferroelectricity is the result of La off-centerings and can be understood using ionic size considerations. In particular, size disorder on the perovskite A site suppresses the tendency toward octahedral tilts with substitution of the small La ion. This results in A -site driven ferroelectricity. © 2008 The American Physical Society.
author2 Oak Ridge National Laboratory
author_facet Oak Ridge National Laboratory
R. Kagimura
M. Suewattana
D. J. Singh
format Article
author R. Kagimura
M. Suewattana
D. J. Singh
author_sort R. Kagimura
title (Ba,K,La) ZrO3 as a possible lead-free ferroelectric: Density functional calculations
title_short (Ba,K,La) ZrO3 as a possible lead-free ferroelectric: Density functional calculations
title_full (Ba,K,La) ZrO3 as a possible lead-free ferroelectric: Density functional calculations
title_fullStr (Ba,K,La) ZrO3 as a possible lead-free ferroelectric: Density functional calculations
title_full_unstemmed (Ba,K,La) ZrO3 as a possible lead-free ferroelectric: Density functional calculations
title_sort (ba,k,la) zro3 as a possible lead-free ferroelectric: density functional calculations
publishDate 2018
url https://repository.li.mahidol.ac.th/handle/123456789/19395
_version_ 1763487405564755968

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