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

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 gener...

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Autores: Ocenásek, Jan, Minár, Ján, Alcalá Cabrelles, Jorge|||0000-0002-6950-5766
Formato: artículo
Fecha de publicación:2023
País:España
Recursos:Universitat Politècnica de Catalunya (UPC)
Repositorio:UPCommons. Portal del coneixement obert de la UPC
Idioma:inglés
OAI Identifier:oai:upcommons.upc.edu:2117/395991
Acesso em linha:https://hdl.handle.net/2117/395991
https://dx.doi.org/10.1038/s41524-023-01069-6
Access Level:acceso abierto
Palavra-chave:Ferroelectricity
Perovskite
Ferroelectricitat
Perovskita
Àrees temàtiques de la UPC::Enginyeria dels materials
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spelling Dynamics of lattice disorder in perovskite materials, polarization nanoclusters and ferroelectric domain wall structuresOcenásek, JanMinár, JánAlcalá Cabrelles, Jorge|||0000-0002-6950-5766FerroelectricityPerovskiteFerroelectricitatPerovskitaÀrees temàtiques de la UPC::Enginyeria dels materialsThe 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 <111> directions. It is discovered that the lattice disorder correlates with the emergence of minimum configuration energy <100> 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 <100> 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 <111> 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.Peer ReviewedSpringer Nature20232023-12-0120232023-11-08journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/2117/395991https://dx.doi.org/10.1038/s41524-023-01069-6reponame:UPCommons. Portal del coneixement obert de la UPCinstname:Universitat Politècnica de Catalunya (UPC)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2Attribution 4.0 Internationalhttp://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:upcommons.upc.edu:2117/3959912026-05-27T15:37:01Z
dc.title.none.fl_str_mv Dynamics of lattice disorder in perovskite materials, polarization nanoclusters and ferroelectric domain wall structures
title Dynamics of lattice disorder in perovskite materials, polarization nanoclusters and ferroelectric domain wall structures
spellingShingle Dynamics of lattice disorder in perovskite materials, polarization nanoclusters and ferroelectric domain wall structures
Ocenásek, Jan
Ferroelectricity
Perovskite
Ferroelectricitat
Perovskita
Àrees temàtiques de la UPC::Enginyeria dels materials
title_short Dynamics of lattice disorder in perovskite materials, polarization nanoclusters and ferroelectric domain wall structures
title_full Dynamics of lattice disorder in perovskite materials, polarization nanoclusters and ferroelectric domain wall structures
title_fullStr Dynamics of lattice disorder in perovskite materials, polarization nanoclusters and ferroelectric domain wall structures
title_full_unstemmed Dynamics of lattice disorder in perovskite materials, polarization nanoclusters and ferroelectric domain wall structures
title_sort Dynamics of lattice disorder in perovskite materials, polarization nanoclusters and ferroelectric domain wall structures
dc.creator.none.fl_str_mv Ocenásek, Jan
Minár, Ján
Alcalá Cabrelles, Jorge|||0000-0002-6950-5766
author Ocenásek, Jan
author_facet Ocenásek, Jan
Minár, Ján
Alcalá Cabrelles, Jorge|||0000-0002-6950-5766
author_role author
author2 Minár, Ján
Alcalá Cabrelles, Jorge|||0000-0002-6950-5766
author2_role author
author
dc.subject.none.fl_str_mv Ferroelectricity
Perovskite
Ferroelectricitat
Perovskita
Àrees temàtiques de la UPC::Enginyeria dels materials
topic Ferroelectricity
Perovskite
Ferroelectricitat
Perovskita
Àrees temàtiques de la UPC::Enginyeria dels materials
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 <111> directions. It is discovered that the lattice disorder correlates with the emergence of minimum configuration energy <100> 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 <100> 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 <111> 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.
publishDate 2023
dc.date.none.fl_str_mv 2023
2023-12-01
2023
2023-11-08
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/2117/395991
https://dx.doi.org/10.1038/s41524-023-01069-6
url https://hdl.handle.net/2117/395991
https://dx.doi.org/10.1038/s41524-023-01069-6
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution 4.0 International
http://creativecommons.org/licenses/by/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution 4.0 International
http://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Springer Nature
publisher.none.fl_str_mv Springer Nature
dc.source.none.fl_str_mv reponame:UPCommons. Portal del coneixement obert de la UPC
instname:Universitat Politècnica de Catalunya (UPC)
instname_str Universitat Politècnica de Catalunya (UPC)
reponame_str UPCommons. Portal del coneixement obert de la UPC
collection UPCommons. Portal del coneixement obert de la UPC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300719

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