Why Are There So Few Perovskite Ferroelectrics?

• DOI: 10.1021/jp402046t
• Publication Date: 2013-05-21T12:15:18Z
• Authors: Nicole A. Benedek; Craig J. Fennie
• Keywords: Condensed Matter - Materials Science; Materials Science (cond-mat.mtrl-sci); FOS: Physical sciences; 02 engineering and technology; 0210 nano-technology

We use a combination of symmetry arguments and first-principles calculations to explore the connection between structural distortions ferroelectricity in perovskite family materials. explain role octahedral rotations suppressing these materials show that, as tolerance factor decreases, alone cannot fully suppress ferroelectricity. Our results that it is cation displacements ("hidden" Glazer notation) accompany rotations, rather than themselves, play decisive cases. knowledge gained our analysis this problem origin R3c such FeTiO3 ZnSnO3 suggest strategies for design synthesis new ferroelectrics. have implications not only fundamental crystal chemistry perovskites but also discovery functional