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

Abstract

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.

4 pages, 5 figures

Cited by in corpus (9)

• Non-$d^0$ Mn-driven ferroelectricity in antiferromagnetic BaMnO${}_3$
• Substrate coherency-driven octahedral rotations in perovskite oxide films
• A-site driven ferroelectricity in strained ferromagnetic L2NiMnO6 thin films
• Ferrodistortive instability at the (001) surface of half-metallic manganites
• Ferroelectricity of Li-doped silver niobate (Ag,Li)NbO3
• Prediction of polar ordered oxynitride perovskites
• Enhanced charge ordering transition in doped CaFeO3 through steric templating
• Violation of the Rule of Parsimony: Mixed Local Moment and Itinerant Fe Magnetism in Fe${}_3$GeN
• Advancing from phenomenological to predictive theory of ferroelectric oxide solution properties through consideration of domain walls