[en] The Dion-Jacobson (DJ) family of perovskite-related
materials have recently attracted interest due to their polar structures and
properties, resulting from hybrid-improper mechanisms for ferroelectricity
in n = 2 systems and from proper mechanisms in n = 3 CsBi2Ti2NbO10. We
report here a combined experimental and computational study on analogous
n = 3 CsLn2Ti2NbO10 (Ln = La, Nd) materials. Density functional theory
calculations reveal the shallow energy landscape in these systems and give an
understanding of the competing structural models suggested by neutron and
electron diffraction studies. The structural disorder resulting from the
shallow energy landscape breaks inversion symmetry at a local level,
consistent with the observed second-harmonic generation. This study
reveals the potential to tune between proper and hybrid-improper mechanisms by composition in the DJ family. The disorder and shallow energy landscape have implications for designing functional materials with properties reliant on competing low-energy phases such as relaxors and antiferroelectrics.
Research Center/Unit :
PhyTheMa
Disciplines :
Physics
Author, co-author :
Cascos, Vanessa A.; University of Kent > School of Physical Sciences
Computational resources are provided by the Consortium des Equipements de Calcul Intensif (CECI) funded by the F.R.S-FNRS (Grant 2.5020.11) and the Tier-1supercomputer of the Fed́eŕation Wallonie-Bruxelles funded by the Walloon region (Grant 1117545)
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