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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/128379
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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 Técnicas2025-09-03T10:12:04Zoai: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:34982025-09-03 10:12:04.699CONICET 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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13.13397 |