First-Principles Study of the Ferroelectric Properties of SrTaO2N/SrTiO3 Interfaces

Autores
Bastidas Briceño, Ruby Carolina; Fernandez, Victoria Ines; Peltzer y Blanca, Eitel Leopoldo; Alonso, Roberto Emilio
Año de publicación
2019
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
First-principles calculations based on density-functional theory in the pseudo-potential approach have been performed for the total energy, crystal structure and cell polarization for SrTaO2N/SrTiO3 heterostructures. Different heterojunctions were analyzed in terms of the termination atoms at the interface plane, and periodic or non-periodic stacking in the perpendicular direction. The calculations show that the SrTaO2N layer is compressed along the ab-plane, while the SrTiO3 is elongated, thus favoring the formation of P4mm local environment on both sides of the interface, leading to net macroscopic polarization. The analysis of the local polarization as a function of the distance to the interface, for each individual unit cell was found to depend on the presence of a N or an O atom at the interface, and also on the asymmetric and not uniform c-axis deformation due to the induced strain in the ab-plane. The resulting total polarization in the periodic array was ≈0.54 C/m2, which makes this type of arrangement suitable for microelectronic applications.
Fil: Bastidas Briceño, Ruby Carolina. Universidad Nacional de La Plata. Facultad de Ingeniería. Departamento de Ciencias Básicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Fernandez, Victoria Ines. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Peltzer y Blanca, Eitel Leopoldo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Alonso, Roberto Emilio. Universidad Nacional de La Plata. Facultad de Ingeniería. Departamento de Ciencias Básicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional Arturo Jauretche; Argentina
Materia
FERROMAGNETISM
AB INITIO CALCULATION
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/136791
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling First-Principles Study of the Ferroelectric Properties of SrTaO2N/SrTiO3 InterfacesBastidas Briceño, Ruby CarolinaFernandez, Victoria InesPeltzer y Blanca, Eitel LeopoldoAlonso, Roberto EmilioFERROMAGNETISMAB INITIO CALCULATIONhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1First-principles calculations based on density-functional theory in the pseudo-potential approach have been performed for the total energy, crystal structure and cell polarization for SrTaO2N/SrTiO3 heterostructures. Different heterojunctions were analyzed in terms of the termination atoms at the interface plane, and periodic or non-periodic stacking in the perpendicular direction. The calculations show that the SrTaO2N layer is compressed along the ab-plane, while the SrTiO3 is elongated, thus favoring the formation of P4mm local environment on both sides of the interface, leading to net macroscopic polarization. The analysis of the local polarization as a function of the distance to the interface, for each individual unit cell was found to depend on the presence of a N or an O atom at the interface, and also on the asymmetric and not uniform c-axis deformation due to the induced strain in the ab-plane. The resulting total polarization in the periodic array was ≈0.54 C/m2, which makes this type of arrangement suitable for microelectronic applications.Fil: Bastidas Briceño, Ruby Carolina. Universidad Nacional de La Plata. Facultad de Ingeniería. Departamento de Ciencias Básicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaFil: Fernandez, Victoria Ines. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaFil: Peltzer y Blanca, Eitel Leopoldo. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Alonso, Roberto Emilio. Universidad Nacional de La Plata. Facultad de Ingeniería. Departamento de Ciencias Básicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional Arturo Jauretche; ArgentinaIOP Publishing2019-12-23info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/136791Bastidas Briceño, Ruby Carolina; Fernandez, Victoria Ines; Peltzer y Blanca, Eitel Leopoldo; Alonso, Roberto Emilio; First-Principles Study of the Ferroelectric Properties of SrTaO2N/SrTiO3 Interfaces; IOP Publishing; Journal of Physics: Condensed Matter; 32; 35; 23-12-2019; 1-192331-8422CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://arxiv.org/abs/1912.10791info:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/1361-648X/ab8251/metainfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:56:43Zoai:ri.conicet.gov.ar:11336/136791instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:56:44.177CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv First-Principles Study of the Ferroelectric Properties of SrTaO2N/SrTiO3 Interfaces
title First-Principles Study of the Ferroelectric Properties of SrTaO2N/SrTiO3 Interfaces
spellingShingle First-Principles Study of the Ferroelectric Properties of SrTaO2N/SrTiO3 Interfaces
Bastidas Briceño, Ruby Carolina
FERROMAGNETISM
AB INITIO CALCULATION
title_short First-Principles Study of the Ferroelectric Properties of SrTaO2N/SrTiO3 Interfaces
title_full First-Principles Study of the Ferroelectric Properties of SrTaO2N/SrTiO3 Interfaces
title_fullStr First-Principles Study of the Ferroelectric Properties of SrTaO2N/SrTiO3 Interfaces
title_full_unstemmed First-Principles Study of the Ferroelectric Properties of SrTaO2N/SrTiO3 Interfaces
title_sort First-Principles Study of the Ferroelectric Properties of SrTaO2N/SrTiO3 Interfaces
dc.creator.none.fl_str_mv Bastidas Briceño, Ruby Carolina
Fernandez, Victoria Ines
Peltzer y Blanca, Eitel Leopoldo
Alonso, Roberto Emilio
author Bastidas Briceño, Ruby Carolina
author_facet Bastidas Briceño, Ruby Carolina
Fernandez, Victoria Ines
Peltzer y Blanca, Eitel Leopoldo
Alonso, Roberto Emilio
author_role author
author2 Fernandez, Victoria Ines
Peltzer y Blanca, Eitel Leopoldo
Alonso, Roberto Emilio
author2_role author
author
author
dc.subject.none.fl_str_mv FERROMAGNETISM
AB INITIO CALCULATION
topic FERROMAGNETISM
AB INITIO CALCULATION
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv First-principles calculations based on density-functional theory in the pseudo-potential approach have been performed for the total energy, crystal structure and cell polarization for SrTaO2N/SrTiO3 heterostructures. Different heterojunctions were analyzed in terms of the termination atoms at the interface plane, and periodic or non-periodic stacking in the perpendicular direction. The calculations show that the SrTaO2N layer is compressed along the ab-plane, while the SrTiO3 is elongated, thus favoring the formation of P4mm local environment on both sides of the interface, leading to net macroscopic polarization. The analysis of the local polarization as a function of the distance to the interface, for each individual unit cell was found to depend on the presence of a N or an O atom at the interface, and also on the asymmetric and not uniform c-axis deformation due to the induced strain in the ab-plane. The resulting total polarization in the periodic array was ≈0.54 C/m2, which makes this type of arrangement suitable for microelectronic applications.
Fil: Bastidas Briceño, Ruby Carolina. Universidad Nacional de La Plata. Facultad de Ingeniería. Departamento de Ciencias Básicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Fernandez, Victoria Ines. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Peltzer y Blanca, Eitel Leopoldo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Alonso, Roberto Emilio. Universidad Nacional de La Plata. Facultad de Ingeniería. Departamento de Ciencias Básicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional Arturo Jauretche; Argentina
description First-principles calculations based on density-functional theory in the pseudo-potential approach have been performed for the total energy, crystal structure and cell polarization for SrTaO2N/SrTiO3 heterostructures. Different heterojunctions were analyzed in terms of the termination atoms at the interface plane, and periodic or non-periodic stacking in the perpendicular direction. The calculations show that the SrTaO2N layer is compressed along the ab-plane, while the SrTiO3 is elongated, thus favoring the formation of P4mm local environment on both sides of the interface, leading to net macroscopic polarization. The analysis of the local polarization as a function of the distance to the interface, for each individual unit cell was found to depend on the presence of a N or an O atom at the interface, and also on the asymmetric and not uniform c-axis deformation due to the induced strain in the ab-plane. The resulting total polarization in the periodic array was ≈0.54 C/m2, which makes this type of arrangement suitable for microelectronic applications.
publishDate 2019
dc.date.none.fl_str_mv 2019-12-23
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/136791
Bastidas Briceño, Ruby Carolina; Fernandez, Victoria Ines; Peltzer y Blanca, Eitel Leopoldo; Alonso, Roberto Emilio; First-Principles Study of the Ferroelectric Properties of SrTaO2N/SrTiO3 Interfaces; IOP Publishing; Journal of Physics: Condensed Matter; 32; 35; 23-12-2019; 1-19
2331-8422
CONICET Digital
CONICET
url http://hdl.handle.net/11336/136791
identifier_str_mv Bastidas Briceño, Ruby Carolina; Fernandez, Victoria Ines; Peltzer y Blanca, Eitel Leopoldo; Alonso, Roberto Emilio; First-Principles Study of the Ferroelectric Properties of SrTaO2N/SrTiO3 Interfaces; IOP Publishing; Journal of Physics: Condensed Matter; 32; 35; 23-12-2019; 1-19
2331-8422
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://arxiv.org/abs/1912.10791
info:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/1361-648X/ab8251/meta
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv IOP Publishing
publisher.none.fl_str_mv IOP Publishing
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.13397

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