On the Origin of Ferroelectricity in an Archetypal Ferroelectric
May 15, 2025
Diffuse scattering measurements (top) and simulations (bottom) are shown at 300 K. Quasi-elastic diffuse scattering (the vertical and horizontal lines) are visible in KTN-35 but not KTaO3 indicating the diffuse scattering in KTN 35 is dynamic.
Scientific Achievement
Both static and dynamic mechanisms interact in materials and lead to functional properties such as ferroelectricity.
Significance and Impact
Understanding correlated atomic disorder may allow tuning of ferroelectric properties, enabled by comprehensive scattering maps combined with machine learning-enabled calculations.
Research Details
- KTaO3 and KTa0.65Nb0.35O3 (KTN-35) were studied at 100 and 300 K.
- Diffuse elastic and inelastic neutron scattering comprehensively measured the 4D dynamical structure factor.
- Combining experiments, density functional theory and machine learning techniques clarified the underlying mechanisms.
- Hopping transition metals dampen transverse acoustic phonons and, for the Nb-doped system, introduce quasi-elastic diffuse scattering.
“Resolving the dynamic correlated disorder in KTa1−xNbxO3,“PNAS 122(7), e2419159122 (2025)
https://doi.org/10.1073/pnas.2419159122
