Frustration of tilts and A-site driven ferroelectricity in KNbO_3-LiNbO_3 alloys

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dc.creatorBilc, D. I.
dc.creatorSingh, D. J.
dc.date2008-05-16
dc.date.accessioned2026-07-07T09:39:23Z
dc.date.available2026-07-07T09:39:23Z
dc.descriptionDensity functional calculations for K_{0.5}Li_{0.5}NbO_3 show strong A-site driven ferroelectricity, even though the average tolerance factor is significantly smaller than unity and there is no stereochemically active A-site ion. This is due to the frustration of tilt instabilities by A-site disorder. There are very large off-centerings of the Li ions, which contribute strongly to the anisotropy between the tetragonal and rhombohedral ferroelectric states, yielding a tetragonal ground state even without strain coupling.
dc.description4 pages, 5 figures
dc.identifierhttps://arxiv.org/abs/0805.2475
dc.identifierhttp://arxiv.org/abs/0805.2475
dc.identifierD. I. Bilc and D. J. Singh, PRL 96, 147602 (2006)
dc.identifierdoi:10.1103/PhysRevLett.96.147602
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/161151
dc.subjectMaterials Science
dc.titleFrustration of tilts and A-site driven ferroelectricity in KNbO_3-LiNbO_3 alloys
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