(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: | , , |
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Format: | Article |
Published: |
2018
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Online Access: | https://repository.li.mahidol.ac.th/handle/123456789/19395 |
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Institution: | Mahidol University |
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