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

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

2008-05-16

arxiv.org/abs/0805.2475v1

D. I. Bilc and D. J. Singh, PRL 96, 147602 (2006)

Physics

Condensed Matter

Materials Science

4 pages, 5 figures

Scientific paper

10.1103/PhysRevLett.96.147602

Density 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.

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