Local atomic structure distortions in the Dion-Jacobson ferroelectric CsBiNb2O7

Jing Kong; Sanjeev K. Nayak; Jue Liu; S. Pamir Alpay; Abhijit Pramanick

doi:10.1103/PhysRevB.106.024103

Local atomic structure distortions in the Dion-Jacobson ferroelectric CsBiNb₂O₇

Jing Kong
, Sanjeev K. Nayak
, Jue Liu
, S. Pamir Alpay
, Abhijit Pramanick

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

2 Citations (Scopus)

121 Downloads (CityUHK Scholars)

Abstract

Despite recent interest in Bi-containing layered-perovskite ferroelectrics due to high T_c, 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.

Original language	English
Article number	024103
Journal	Physical Review B: covering condensed matter and materials physics
Volume	106
Issue number	2
Online published	6 Jul 2022
DOIs	https://doi.org/10.1103/PhysRevB.106.024103
Publication status	Published - Jul 2022

Funding

The work described in this paper was partially supported by a grant from the Research Grants Council of the Hong Kong Special Administrative Region, China (Project No. eg CityU 11306720). Funding support from CityU (Projects No. 7005276 and No. 6000688) is gratefully acknowledged. This research used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE‐AC02‐06CH11357.

Research Keywords

Ferroelectricity
perovskite
neutron scattering
density functional theory

Publisher's Copyright Statement

COPYRIGHT TERMS OF DEPOSITED FINAL PUBLISHED VERSION FILE: Kong, J., Nayak, S. K., Liu, J., Alpay, S. P., & Pramanick, A. (2022). Local atomic structure distortions in the Dion-Jacobson ferroelectric CsBiNb2O7. Physical Review B: covering condensed matter and materials physics, 106(2), [024103]. https://doi.org/10.1103/PhysRevB.106.024103. The copyright of this article is owned by American Physical Society.

RGC Funding Information

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Cite this

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title = "Local atomic structure distortions in the Dion-Jacobson ferroelectric CsBiNb2O7",

abstract = "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.",

keywords = "Ferroelectricity, perovskite, neutron scattering, density functional theory",

author = "Jing Kong and Nayak, \{Sanjeev K.\} and Jue Liu and Alpay, \{S. Pamir\} and Abhijit Pramanick",

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T1 - Local atomic structure distortions in the Dion-Jacobson ferroelectric CsBiNb2O7

AU - Kong, Jing

AU - Nayak, Sanjeev K.

AU - Liu, Jue

AU - Alpay, S. Pamir

AU - Pramanick, Abhijit

PY - 2022/7

Y1 - 2022/7

N2 - 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.

AB - 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.

KW - Ferroelectricity

KW - perovskite

KW - neutron scattering

KW - density functional theory

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DO - 10.1103/PhysRevB.106.024103

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JO - Physical Review B: covering condensed matter and materials physics

JF - Physical Review B: covering condensed matter and materials physics

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