Dynamics of lattice disorder in perovskite materials, polarization nanoclusters and ferroelectric domain wall structures

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F23%3A43969057" target="_blank" >RIV/49777513:23640/23:43969057 - isvavai.cz</a>

Result on the web

<a href="https://doi.org/10.1038/s41524-023-01069-6" target="_blank" >https://doi.org/10.1038/s41524-023-01069-6</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1038/s41524-023-01069-6" target="_blank" >10.1038/s41524-023-01069-6</a>

Result language

angličtina

Original language name

Dynamics of lattice disorder in perovskite materials, polarization nanoclusters and ferroelectric domain wall structures

Original language description

The nexus between classic ferroelectricity and the structure of perovskite materials hinges on the concept of lattice disorder. Although the ordered perovskites display short-range displacements of the central cations around their equilibrium points, the lattice disorder dynamically unfolds to generate a myriad of distorted rhombohedral lattices characterized by the hopping of the central cations across &lt;111&gt; directions. It is discovered that the lattice disorder correlates with the emergence of minimum configuration energy &lt;100&gt; pathways for the central cations, resulting in spatially modulated ultrafast polarization nanocluster arrangements that are stabilized by the electric charge defects in the material. Through high-resolution phonon dispersion analyses encompassing molecular dynamics (MD) and density functional theory (DFT) simulations, we provide unequivocal evidence linking the hopping of central cations to the development of diffuse soft phonon modes observed throughout the phase transitions of the perovskite. Through massive MD simulations, we unveil the impact of lattice disorder on the structures of domain walls at finite-temperature vis-à-vis collective activation and deactivation of &lt;100&gt; pathways. Furthermore, our simulations demonstrate the development of hierarchical morphotropic phase boundary (MPB) nanostructures under the combined influence of externally applied pressure and stress relaxation, characterized by sudden emergence of zig-zagged monoclinic arrangements that involve dual &lt;111&gt; shifts of the central cations. These findings have implications for tailoring MPBs in thin-film structures and for the light-induced mobilization of DWs. Avenues are finally uncovered to the exploration of lattice disorder through gradual shear strain application.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

20504 - Ceramics

Project

<a href="/en/project/EF15_003%2F0000358" target="_blank" >EF15_003/0000358: Computational and Experimental Design of Advanced Materials with New Functionalities</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2023

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

NPJ COMPUTATIONAL MATERIALS

ISSN

2057-3960

e-ISSN

2057-3960

Volume of the periodical

9

Issue of the periodical within the volume

1

Country of publishing house

GB - UNITED KINGDOM

Number of pages

13

Pages from-to

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UT code for WoS article

001018801000001

EID of the result in the Scopus database

2-s2.0-85163851599