(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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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 |
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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 |
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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. |
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Oak Ridge National Laboratory |
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Oak Ridge National Laboratory R. Kagimura M. Suewattana D. J. Singh |
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R. Kagimura M. Suewattana D. J. Singh |
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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 |
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2018 |
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https://repository.li.mahidol.ac.th/handle/123456789/19395 |
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