2006/04/12 by Daniel Bilc, D. I. Bilc, D. J. Singh +1 · 2 citations
Engineering · Materials Science · Physics and Astronomy · #Ferroelectric and Piezoelectric Materials #Microwave Dielectric Ceramics Synthesis #Multiferroics and related materials #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevlett.96.147602
published as D. I. Bilc and D. J. Singh, PRL 96, 147602 (2006) · 4 pages, 5 figures
openalex publication_date 2006/04/12 · arxiv created 2008/05/16 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
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.