Local atomic structure distortions in the Dion-Jacobson ferroelectric CsBiNb2O7

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Original languageEnglish
Article number024103
Journal / Publication Physical Review B: covering condensed matter and materials physics
Issue number2
Online published6 Jul 2022
Publication statusPublished - Jul 2022



Despite recent interest in Bi-containing layered-perovskite ferroelectrics due to high Tc, their rational design is constrained by a poor understanding of local atomic structures. Here, we use neutron total scattering and first-principles theory to examine the local atomic structure in Dion-Jacobson layered-perovskite ferroelectric CsBiNb2O7. We show that the instantaneous short-range atomic structure can be described by a Debye-Einstein model that accommodates atomic motions due to acoustic and low-energy optic phonon modes. We determine structural distortions due to localized atomic dynamics with extremely high resolution. These are in addition to ground-state relative ionic displacements. The magnitude of dynamic variations in ionic positions points toward strong electron-phonon coupling in this material.

Research Area(s)

  • Ferroelectricity, perovskite, neutron scattering, density functional theory

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