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dc.contributor.author
Sepliarsky, Marcelo Claudio
dc.contributor.author
Machado, Rodrigo
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Tinte, Silvia Noemi
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Stachiotti, Marcelo Gabriel
dc.date.available
2024-02-02T12:17:55Z
dc.date.issued
2023-04
dc.identifier.citation
Sepliarsky, Marcelo Claudio; Machado, Rodrigo; Tinte, Silvia Noemi; Stachiotti, Marcelo Gabriel; Effects of the antiferrodistortive instability on the structural behavior of BaZrO3 by atomistic simulations; American Physical Society; Physical Review B; 107; 13; 4-2023; 1-10
dc.identifier.issn
2469-9950
dc.identifier.uri
http://hdl.handle.net/11336/225561
dc.description.abstract
Recently, the possibility of a low-temperature noncubic phase in BaZrO3 has generated engaging discussions about its true ground state and the consequences on its physical properties. In this paper, we investigate the microscopic behavior of the BaZrO3 cubic phase by developing a shell model from ab initio calculations and by performing molecular dynamics simulations at finite temperature and under negative pressure. We study three different scenarios created by tuning the intensities of the antiferrodistortive (AFD) instabilities and, consequently, the sequence of phase transitions with temperature. From a detailed analysis of the cubic phase at atomic scale, we find that oxygen octahedra are barely distorted, present rotation angles that may oscillate with significant amplitudes, are AFD correlated with their closest neighbors on the plane perpendicular to the pseudocubic rotation axis exhibiting (00a-)-type ordering, and form instantaneous, dynamic, and unstable domains over time. Our simulations support the existence of nanoregions with short-range ordering in cubic BaZrO3 associated with experimentally observed anomalies and unveil that they can exist regardless of whether or not structural phase transitions related with AFD distortions occur at lower temperatures.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Physical Society
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Crystal phenomena
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Perovskites
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Dielectrics
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Molecular dynamics
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Física de los Materiales Condensados
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Effects of the antiferrodistortive instability on the structural behavior of BaZrO3 by atomistic simulations
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2024-02-02T11:22:46Z
dc.identifier.eissn
2469-9969
dc.journal.volume
107
dc.journal.number
13
dc.journal.pagination
1-10
dc.journal.pais
Estados Unidos
dc.description.fil
Fil: Sepliarsky, Marcelo Claudio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
dc.description.fil
Fil: Machado, Rodrigo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
dc.description.fil
Fil: Tinte, Silvia Noemi. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina
dc.description.fil
Fil: Stachiotti, Marcelo Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
dc.journal.title
Physical Review B
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://link.aps.org/doi/10.1103/PhysRevB.107.134102
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1103/PhysRevB.107.134102
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