Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe2O4

Autores
Melo Quintero, Jhon Jaither; Salcedo Rodriguez, Karen Lizeth; RodrÍguez Torres, Claudia Elena; Errico, Leonardo Antonio
Año de publicación
2019
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work the effects of defects (oxygen vacancies, cationic inversion) on the structural, electronic and the magnetic response of the spinel ZnFe2O4 (ZFO) are studied by using a density functional theory (DFT) based ab initio method (the Full-Potential Linearized Augmented Plane Waves plus Local Orbitals, LAPW+lo) on the framework of the Generalized Gradient Approximation plus U (GGA+U) level. The changes induced by the defects in the hyperfine interactions at the Fe sites of the structure are also presented. In order to discuss the magnetic ordering and the electronic structure of the system we considered different spin arrangements. We found that, similar to the normal and pristine case, reduced and partially inverted ZFO presents an energy landscape characterized by a large number of metastable states. Our calculations successfully describe the hyperfine properties (isomer shift, magnetic hyperfine field and quadrupole splitting) at the Fe sites that are seen by Mössbauer Spectrocopy (MS) at 4 and 300 K, enabling us to characterize the local structure around Fe atoms. Our LAPW+lo predictions also demonstrate the relevance of both oxygen vacancies and antisites (cationic inversion) in the formation of local ferromagnetic coupling between Fe ions, giving rise to a ferrimagnetic ordering in an otherwise antiferromagnetic compound. This results support conclusions based in experimental results obtained in x-ray magnetic circular dichroism and magnetization measurements performed on zinc ferrites with different cation distributions and oxygen vacancy concentrations reported in the literature.
Fil: Melo Quintero, Jhon Jaither. 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: Salcedo Rodriguez, Karen Lizeth. 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: RodrÍguez Torres, Claudia Elena. 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 de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
Fil: Errico, Leonardo Antonio. Universidad Nacional del Noroeste de la Provincia de Buenos Aires. Departamento de Ciencias Básicas y Experimentales; 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
Materia
AB INITIO
CATIONIC INVERSION
ELECTRONIC STRUCTURE
MAGNETIC RESPONSE
OXYGEN VACANCIES
ZINC FERRITE
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:11336/128379
Acceder
id CONICETDig_6fa7a0f88076b58652a4b02906551afb
oai_identifier_str oai:ri.conicet.gov.ar:11336/128379
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe2O4Melo Quintero, Jhon JaitherSalcedo Rodriguez, Karen LizethRodrÍguez Torres, Claudia ElenaErrico, Leonardo AntonioAB INITIOCATIONIC INVERSIONELECTRONIC STRUCTUREMAGNETIC RESPONSEOXYGEN VACANCIESZINC FERRITEhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this work the effects of defects (oxygen vacancies, cationic inversion) on the structural, electronic and the magnetic response of the spinel ZnFe2O4 (ZFO) are studied by using a density functional theory (DFT) based ab initio method (the Full-Potential Linearized Augmented Plane Waves plus Local Orbitals, LAPW+lo) on the framework of the Generalized Gradient Approximation plus U (GGA+U) level. The changes induced by the defects in the hyperfine interactions at the Fe sites of the structure are also presented. In order to discuss the magnetic ordering and the electronic structure of the system we considered different spin arrangements. We found that, similar to the normal and pristine case, reduced and partially inverted ZFO presents an energy landscape characterized by a large number of metastable states. Our calculations successfully describe the hyperfine properties (isomer shift, magnetic hyperfine field and quadrupole splitting) at the Fe sites that are seen by Mössbauer Spectrocopy (MS) at 4 and 300 K, enabling us to characterize the local structure around Fe atoms. Our LAPW+lo predictions also demonstrate the relevance of both oxygen vacancies and antisites (cationic inversion) in the formation of local ferromagnetic coupling between Fe ions, giving rise to a ferrimagnetic ordering in an otherwise antiferromagnetic compound. This results support conclusions based in experimental results obtained in x-ray magnetic circular dichroism and magnetization measurements performed on zinc ferrites with different cation distributions and oxygen vacancy concentrations reported in the literature.Fil: Melo Quintero, Jhon Jaither. 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: Salcedo Rodriguez, Karen Lizeth. 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: RodrÍguez Torres, Claudia Elena. 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 de La Plata. Facultad de Ciencias Exactas. Departamento de Física; ArgentinaFil: Errico, Leonardo Antonio. Universidad Nacional del Noroeste de la Provincia de Buenos Aires. Departamento de Ciencias Básicas y Experimentales; 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; ArgentinaElsevier Science SA2019-02-15info: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/11336/128379Melo Quintero, Jhon Jaither; Salcedo Rodriguez, Karen Lizeth; RodrÍguez Torres, Claudia Elena; Errico, Leonardo Antonio; Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe2O4; Elsevier Science SA; Journal of Alloys and Compounds; 775; 15-2-2019; 1117-11280925-8388CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0925838818337484info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jallcom.2018.10.082info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:47:45Zoai:ri.conicet.gov.ar:11336/128379instacron: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:34982025-09-29 10:47:45.441CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe2O4
title Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe2O4
spellingShingle Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe2O4
Melo Quintero, Jhon Jaither
AB INITIO
CATIONIC INVERSION
ELECTRONIC STRUCTURE
MAGNETIC RESPONSE
OXYGEN VACANCIES
ZINC FERRITE
title_short Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe2O4
title_full Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe2O4
title_fullStr Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe2O4
title_full_unstemmed Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe2O4
title_sort Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe2O4
dc.creator.none.fl_str_mv Melo Quintero, Jhon Jaither
Salcedo Rodriguez, Karen Lizeth
RodrÍguez Torres, Claudia Elena
Errico, Leonardo Antonio
author Melo Quintero, Jhon Jaither
author_facet Melo Quintero, Jhon Jaither
Salcedo Rodriguez, Karen Lizeth
RodrÍguez Torres, Claudia Elena
Errico, Leonardo Antonio
author_role author
author2 Salcedo Rodriguez, Karen Lizeth
RodrÍguez Torres, Claudia Elena
Errico, Leonardo Antonio
author2_role author
author
author
dc.subject.none.fl_str_mv AB INITIO
CATIONIC INVERSION
ELECTRONIC STRUCTURE
MAGNETIC RESPONSE
OXYGEN VACANCIES
ZINC FERRITE
topic AB INITIO
CATIONIC INVERSION
ELECTRONIC STRUCTURE
MAGNETIC RESPONSE
OXYGEN VACANCIES
ZINC FERRITE
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this work the effects of defects (oxygen vacancies, cationic inversion) on the structural, electronic and the magnetic response of the spinel ZnFe2O4 (ZFO) are studied by using a density functional theory (DFT) based ab initio method (the Full-Potential Linearized Augmented Plane Waves plus Local Orbitals, LAPW+lo) on the framework of the Generalized Gradient Approximation plus U (GGA+U) level. The changes induced by the defects in the hyperfine interactions at the Fe sites of the structure are also presented. In order to discuss the magnetic ordering and the electronic structure of the system we considered different spin arrangements. We found that, similar to the normal and pristine case, reduced and partially inverted ZFO presents an energy landscape characterized by a large number of metastable states. Our calculations successfully describe the hyperfine properties (isomer shift, magnetic hyperfine field and quadrupole splitting) at the Fe sites that are seen by Mössbauer Spectrocopy (MS) at 4 and 300 K, enabling us to characterize the local structure around Fe atoms. Our LAPW+lo predictions also demonstrate the relevance of both oxygen vacancies and antisites (cationic inversion) in the formation of local ferromagnetic coupling between Fe ions, giving rise to a ferrimagnetic ordering in an otherwise antiferromagnetic compound. This results support conclusions based in experimental results obtained in x-ray magnetic circular dichroism and magnetization measurements performed on zinc ferrites with different cation distributions and oxygen vacancy concentrations reported in the literature.
Fil: Melo Quintero, Jhon Jaither. 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: Salcedo Rodriguez, Karen Lizeth. 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: RodrÍguez Torres, Claudia Elena. 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 de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
Fil: Errico, Leonardo Antonio. Universidad Nacional del Noroeste de la Provincia de Buenos Aires. Departamento de Ciencias Básicas y Experimentales; 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
description In this work the effects of defects (oxygen vacancies, cationic inversion) on the structural, electronic and the magnetic response of the spinel ZnFe2O4 (ZFO) are studied by using a density functional theory (DFT) based ab initio method (the Full-Potential Linearized Augmented Plane Waves plus Local Orbitals, LAPW+lo) on the framework of the Generalized Gradient Approximation plus U (GGA+U) level. The changes induced by the defects in the hyperfine interactions at the Fe sites of the structure are also presented. In order to discuss the magnetic ordering and the electronic structure of the system we considered different spin arrangements. We found that, similar to the normal and pristine case, reduced and partially inverted ZFO presents an energy landscape characterized by a large number of metastable states. Our calculations successfully describe the hyperfine properties (isomer shift, magnetic hyperfine field and quadrupole splitting) at the Fe sites that are seen by Mössbauer Spectrocopy (MS) at 4 and 300 K, enabling us to characterize the local structure around Fe atoms. Our LAPW+lo predictions also demonstrate the relevance of both oxygen vacancies and antisites (cationic inversion) in the formation of local ferromagnetic coupling between Fe ions, giving rise to a ferrimagnetic ordering in an otherwise antiferromagnetic compound. This results support conclusions based in experimental results obtained in x-ray magnetic circular dichroism and magnetization measurements performed on zinc ferrites with different cation distributions and oxygen vacancy concentrations reported in the literature.
publishDate 2019
dc.date.none.fl_str_mv 2019-02-15
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/11336/128379
Melo Quintero, Jhon Jaither; Salcedo Rodriguez, Karen Lizeth; RodrÍguez Torres, Claudia Elena; Errico, Leonardo Antonio; Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe2O4; Elsevier Science SA; Journal of Alloys and Compounds; 775; 15-2-2019; 1117-1128
0925-8388
CONICET Digital
CONICET
url http://hdl.handle.net/11336/128379
identifier_str_mv Melo Quintero, Jhon Jaither; Salcedo Rodriguez, Karen Lizeth; RodrÍguez Torres, Claudia Elena; Errico, Leonardo Antonio; Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe2O4; Elsevier Science SA; Journal of Alloys and Compounds; 775; 15-2-2019; 1117-1128
0925-8388
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://www.sciencedirect.com/science/article/abs/pii/S0925838818337484
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jallcom.2018.10.082
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 Elsevier Science SA
publisher.none.fl_str_mv Elsevier Science SA
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 13.069144

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