Ab initio calculation of structural, electronic and magnetic properties and hyperfine parameters at the Fe sites of pristine ZnFe2O4

Autores
Melo Quintero, Jhon Jaither; RodrÍguez Torres, Claudia Elena; Errico, Leonardo Antonio
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work we present an ab initio study of structural, electronic, magnetic and hyperfine properties of pristine Zn-ferrite (ZnFe2O4, ZFO). Density Functional Theory calculations were performed using the Full-Potential Linearized Augmented Plane Waves (FPLAPW) method in the framework of the Generalized Gradient (GGA) and the GGA+U approximations. In order to discuss the magnetic ordering and the electronic structure of the system we considered different spin arrangements. We found that ZFO presents an energy landscape characterized by a large number of metastable states separated by an energy barrier of about KBTF, being KB the Boltzmann constant and TF the freezing temperature, indicating that ZFO can be described as an spin-glass system at low temperature (<10.5 K). Our calculations also support the picture that below 10.5 K small ferromagnetic spin-clusters (short-range interactions) surrounded by similar spin-clusters with opposite spin orientations (long-range interactions) coexist. Finally, our calculations predict a band gap of normal ZFO of 2.2 eV and successfully describe the hyperfine properties (isomer shift, magnetic hyperfine field and electric field gradient tensor) at the Fe sites that are seen by Mössbauer Spectroscopy (MS) at 4.2 and 300 K. This comparison enables us to characterize the local spin structure around Fe atoms and to explain the origin of the two hyperfine interactions experimentally observed, giving support to the coexistence of short- and a long-range order below 10.5 K.
Fil: Melo Quintero, Jhon Jaither. 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: RodrÍguez Torres, Claudia Elena. 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: Errico, Leonardo Antonio. 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. Universidad Nacional del Noroeste de la Provincia de Buenos Aires; Argentina
Materia
ZFO
Magnetic behavior
Electronic structure
Spin configuration
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:11336/95409
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/95409
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Ab initio calculation of structural, electronic and magnetic properties and hyperfine parameters at the Fe sites of pristine ZnFe2O4Melo Quintero, Jhon JaitherRodrÍguez Torres, Claudia ElenaErrico, Leonardo AntonioZFOMagnetic behaviorElectronic structureSpin configurationhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this work we present an ab initio study of structural, electronic, magnetic and hyperfine properties of pristine Zn-ferrite (ZnFe2O4, ZFO). Density Functional Theory calculations were performed using the Full-Potential Linearized Augmented Plane Waves (FPLAPW) method in the framework of the Generalized Gradient (GGA) and the GGA+U approximations. In order to discuss the magnetic ordering and the electronic structure of the system we considered different spin arrangements. We found that ZFO presents an energy landscape characterized by a large number of metastable states separated by an energy barrier of about KBTF, being KB the Boltzmann constant and TF the freezing temperature, indicating that ZFO can be described as an spin-glass system at low temperature (<10.5 K). Our calculations also support the picture that below 10.5 K small ferromagnetic spin-clusters (short-range interactions) surrounded by similar spin-clusters with opposite spin orientations (long-range interactions) coexist. Finally, our calculations predict a band gap of normal ZFO of 2.2 eV and successfully describe the hyperfine properties (isomer shift, magnetic hyperfine field and electric field gradient tensor) at the Fe sites that are seen by Mössbauer Spectroscopy (MS) at 4.2 and 300 K. This comparison enables us to characterize the local spin structure around Fe atoms and to explain the origin of the two hyperfine interactions experimentally observed, giving support to the coexistence of short- and a long-range order below 10.5 K.Fil: Melo Quintero, Jhon Jaither. 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: RodrÍguez Torres, Claudia Elena. 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: Errico, Leonardo Antonio. 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. Universidad Nacional del Noroeste de la Provincia de Buenos Aires; ArgentinaElsevier Science Sa2018-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/95409Melo Quintero, Jhon Jaither; RodrÍguez Torres, Claudia Elena; Errico, Leonardo Antonio; Ab initio calculation of structural, electronic and magnetic properties and hyperfine parameters at the Fe sites of pristine ZnFe2O4; Elsevier Science Sa; Journal of Alloys and Compounds; 741; 4-2018; 746-7550925-8388CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0925838818302184info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jallcom.2018.01.217info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:46:19Zoai:ri.conicet.gov.ar:11336/95409instacron: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 09:46:19.707CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Ab initio calculation of structural, electronic and magnetic properties and hyperfine parameters at the Fe sites of pristine ZnFe2O4
title Ab initio calculation of structural, electronic and magnetic properties and hyperfine parameters at the Fe sites of pristine ZnFe2O4
spellingShingle Ab initio calculation of structural, electronic and magnetic properties and hyperfine parameters at the Fe sites of pristine ZnFe2O4
Melo Quintero, Jhon Jaither
ZFO
Magnetic behavior
Electronic structure
Spin configuration
title_short Ab initio calculation of structural, electronic and magnetic properties and hyperfine parameters at the Fe sites of pristine ZnFe2O4
title_full Ab initio calculation of structural, electronic and magnetic properties and hyperfine parameters at the Fe sites of pristine ZnFe2O4
title_fullStr Ab initio calculation of structural, electronic and magnetic properties and hyperfine parameters at the Fe sites of pristine ZnFe2O4
title_full_unstemmed Ab initio calculation of structural, electronic and magnetic properties and hyperfine parameters at the Fe sites of pristine ZnFe2O4
title_sort Ab initio calculation of structural, electronic and magnetic properties and hyperfine parameters at the Fe sites of pristine ZnFe2O4
dc.creator.none.fl_str_mv Melo Quintero, Jhon Jaither
RodrÍguez Torres, Claudia Elena
Errico, Leonardo Antonio
author Melo Quintero, Jhon Jaither
author_facet Melo Quintero, Jhon Jaither
RodrÍguez Torres, Claudia Elena
Errico, Leonardo Antonio
author_role author
author2 RodrÍguez Torres, Claudia Elena
Errico, Leonardo Antonio
author2_role author
author
dc.subject.none.fl_str_mv ZFO
Magnetic behavior
Electronic structure
Spin configuration
topic ZFO
Magnetic behavior
Electronic structure
Spin configuration
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this work we present an ab initio study of structural, electronic, magnetic and hyperfine properties of pristine Zn-ferrite (ZnFe2O4, ZFO). Density Functional Theory calculations were performed using the Full-Potential Linearized Augmented Plane Waves (FPLAPW) method in the framework of the Generalized Gradient (GGA) and the GGA+U approximations. In order to discuss the magnetic ordering and the electronic structure of the system we considered different spin arrangements. We found that ZFO presents an energy landscape characterized by a large number of metastable states separated by an energy barrier of about KBTF, being KB the Boltzmann constant and TF the freezing temperature, indicating that ZFO can be described as an spin-glass system at low temperature (<10.5 K). Our calculations also support the picture that below 10.5 K small ferromagnetic spin-clusters (short-range interactions) surrounded by similar spin-clusters with opposite spin orientations (long-range interactions) coexist. Finally, our calculations predict a band gap of normal ZFO of 2.2 eV and successfully describe the hyperfine properties (isomer shift, magnetic hyperfine field and electric field gradient tensor) at the Fe sites that are seen by Mössbauer Spectroscopy (MS) at 4.2 and 300 K. This comparison enables us to characterize the local spin structure around Fe atoms and to explain the origin of the two hyperfine interactions experimentally observed, giving support to the coexistence of short- and a long-range order below 10.5 K.
Fil: Melo Quintero, Jhon Jaither. 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: RodrÍguez Torres, Claudia Elena. 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: Errico, Leonardo Antonio. 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. Universidad Nacional del Noroeste de la Provincia de Buenos Aires; Argentina
description In this work we present an ab initio study of structural, electronic, magnetic and hyperfine properties of pristine Zn-ferrite (ZnFe2O4, ZFO). Density Functional Theory calculations were performed using the Full-Potential Linearized Augmented Plane Waves (FPLAPW) method in the framework of the Generalized Gradient (GGA) and the GGA+U approximations. In order to discuss the magnetic ordering and the electronic structure of the system we considered different spin arrangements. We found that ZFO presents an energy landscape characterized by a large number of metastable states separated by an energy barrier of about KBTF, being KB the Boltzmann constant and TF the freezing temperature, indicating that ZFO can be described as an spin-glass system at low temperature (<10.5 K). Our calculations also support the picture that below 10.5 K small ferromagnetic spin-clusters (short-range interactions) surrounded by similar spin-clusters with opposite spin orientations (long-range interactions) coexist. Finally, our calculations predict a band gap of normal ZFO of 2.2 eV and successfully describe the hyperfine properties (isomer shift, magnetic hyperfine field and electric field gradient tensor) at the Fe sites that are seen by Mössbauer Spectroscopy (MS) at 4.2 and 300 K. This comparison enables us to characterize the local spin structure around Fe atoms and to explain the origin of the two hyperfine interactions experimentally observed, giving support to the coexistence of short- and a long-range order below 10.5 K.
publishDate 2018
dc.date.none.fl_str_mv 2018-04
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/11336/95409
Melo Quintero, Jhon Jaither; RodrÍguez Torres, Claudia Elena; Errico, Leonardo Antonio; Ab initio calculation of structural, electronic and magnetic properties and hyperfine parameters at the Fe sites of pristine ZnFe2O4; Elsevier Science Sa; Journal of Alloys and Compounds; 741; 4-2018; 746-755
0925-8388
CONICET Digital
CONICET
url http://hdl.handle.net/11336/95409
identifier_str_mv Melo Quintero, Jhon Jaither; RodrÍguez Torres, Claudia Elena; Errico, Leonardo Antonio; Ab initio calculation of structural, electronic and magnetic properties and hyperfine parameters at the Fe sites of pristine ZnFe2O4; Elsevier Science Sa; Journal of Alloys and Compounds; 741; 4-2018; 746-755
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/pii/S0925838818302184
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jallcom.2018.01.217
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
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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