Structural, electronic, magnetic and hyperfine properties of Fe2AlO4 and FeAl2O4: a DFT study

Autores
Salcedo Rodriguez, Karen Lizeth; Melo Quintero, Jhon Jaither; RodrÍguez Torres, Claudia Elena; Errico, Leonardo Antonio
Año de publicación
2023
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work, the structural, electronic, magnetic, and hyperfine properties of two Fe-Al spinel oxides, namely FeAl2O4 (hercynite) and Fe2AlO4 (Al-ferrite) were studied by means of Density Functional Theory (DFT)-based first principles calculations. To determine the structural and magnetic equilibrium structures of both oxides, different cationic inversion degrees, magnetic configurations and distributions were considered for Fe and Al ions in the octahedral and tetrahedral sites of the spinel structures. Calculations confirmed the preference of the Al ions to occupy the octahedral cationic sites and predicted that both Fe-Al spinel oxides present a semiconductor nature. They also enabled the determination that the lowest energy structure of FeAl2O4 corresponds to an antiferromagnetic normal spinel, in which Fe2+ ions populate the tetrahedral sites and Al+3 ions occupy the octahedral B sites. Partial inversion cases are also discussed for this system. The lowest energy structure of Fe2AlO4 corresponds to a system with a net magnetic moment in which eight Fe+2 ions populate the A sites and eight Fe3+ and eight Al3+ ions populate the B sites. It was also shown that FeAl2O4 presents a lower formation energy than Fe2AlO4. By comparing the predictions for the hyperfine parameters at the Fe sites with the experimental results obtained in the Mössbauer experiments, the validity of the proposed structural and magnetic structure of FeAl2O4 was confirmed. Finally, a discussion is made to compare the results of this study with the Mössbauer results reported in the literature for Fe2AlO4.
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: 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: 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
Fil: Errico, Leonardo Antonio. 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
FEAL204
FE2ALO4
AB-INITIO
MAGNETISM
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:11336/251123
Acceder
id CONICETDig_7c2cbcf1a66f694187522c9ae01e98a5
oai_identifier_str oai:ri.conicet.gov.ar:11336/251123
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Structural, electronic, magnetic and hyperfine properties of Fe2AlO4 and FeAl2O4: a DFT studySalcedo Rodriguez, Karen LizethMelo Quintero, Jhon JaitherRodrÍguez Torres, Claudia ElenaErrico, Leonardo AntonioFEAL204FE2ALO4AB-INITIOMAGNETISMhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this work, the structural, electronic, magnetic, and hyperfine properties of two Fe-Al spinel oxides, namely FeAl2O4 (hercynite) and Fe2AlO4 (Al-ferrite) were studied by means of Density Functional Theory (DFT)-based first principles calculations. To determine the structural and magnetic equilibrium structures of both oxides, different cationic inversion degrees, magnetic configurations and distributions were considered for Fe and Al ions in the octahedral and tetrahedral sites of the spinel structures. Calculations confirmed the preference of the Al ions to occupy the octahedral cationic sites and predicted that both Fe-Al spinel oxides present a semiconductor nature. They also enabled the determination that the lowest energy structure of FeAl2O4 corresponds to an antiferromagnetic normal spinel, in which Fe2+ ions populate the tetrahedral sites and Al+3 ions occupy the octahedral B sites. Partial inversion cases are also discussed for this system. The lowest energy structure of Fe2AlO4 corresponds to a system with a net magnetic moment in which eight Fe+2 ions populate the A sites and eight Fe3+ and eight Al3+ ions populate the B sites. It was also shown that FeAl2O4 presents a lower formation energy than Fe2AlO4. By comparing the predictions for the hyperfine parameters at the Fe sites with the experimental results obtained in the Mössbauer experiments, the validity of the proposed structural and magnetic structure of FeAl2O4 was confirmed. Finally, a discussion is made to compare the results of this study with the Mössbauer results reported in the literature for Fe2AlO4.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; ArgentinaFil: 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: 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; ArgentinaFil: Errico, Leonardo Antonio. 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 SA2023-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/251123Salcedo Rodriguez, Karen Lizeth; Melo Quintero, Jhon Jaither; RodrÍguez Torres, Claudia Elena; Errico, Leonardo Antonio; Structural, electronic, magnetic and hyperfine properties of Fe2AlO4 and FeAl2O4: a DFT study; Elsevier Science SA; Journal of Alloys and Compounds; 958; 5-2023; 1-100925-8388CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S0925838823016882info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jallcom.2023.170385info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:49:07Zoai:ri.conicet.gov.ar:11336/251123instacron: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 09:49:07.616CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Structural, electronic, magnetic and hyperfine properties of Fe2AlO4 and FeAl2O4: a DFT study
title Structural, electronic, magnetic and hyperfine properties of Fe2AlO4 and FeAl2O4: a DFT study
spellingShingle Structural, electronic, magnetic and hyperfine properties of Fe2AlO4 and FeAl2O4: a DFT study
Salcedo Rodriguez, Karen Lizeth
FEAL204
FE2ALO4
AB-INITIO
MAGNETISM
title_short Structural, electronic, magnetic and hyperfine properties of Fe2AlO4 and FeAl2O4: a DFT study
title_full Structural, electronic, magnetic and hyperfine properties of Fe2AlO4 and FeAl2O4: a DFT study
title_fullStr Structural, electronic, magnetic and hyperfine properties of Fe2AlO4 and FeAl2O4: a DFT study
title_full_unstemmed Structural, electronic, magnetic and hyperfine properties of Fe2AlO4 and FeAl2O4: a DFT study
title_sort Structural, electronic, magnetic and hyperfine properties of Fe2AlO4 and FeAl2O4: a DFT study
dc.creator.none.fl_str_mv Salcedo Rodriguez, Karen Lizeth
Melo Quintero, Jhon Jaither
RodrÍguez Torres, Claudia Elena
Errico, Leonardo Antonio
author Salcedo Rodriguez, Karen Lizeth
author_facet Salcedo Rodriguez, Karen Lizeth
Melo Quintero, Jhon Jaither
RodrÍguez Torres, Claudia Elena
Errico, Leonardo Antonio
author_role author
author2 Melo Quintero, Jhon Jaither
RodrÍguez Torres, Claudia Elena
Errico, Leonardo Antonio
author2_role author
author
author
dc.subject.none.fl_str_mv FEAL204
FE2ALO4
AB-INITIO
MAGNETISM
topic FEAL204
FE2ALO4
AB-INITIO
MAGNETISM
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 structural, electronic, magnetic, and hyperfine properties of two Fe-Al spinel oxides, namely FeAl2O4 (hercynite) and Fe2AlO4 (Al-ferrite) were studied by means of Density Functional Theory (DFT)-based first principles calculations. To determine the structural and magnetic equilibrium structures of both oxides, different cationic inversion degrees, magnetic configurations and distributions were considered for Fe and Al ions in the octahedral and tetrahedral sites of the spinel structures. Calculations confirmed the preference of the Al ions to occupy the octahedral cationic sites and predicted that both Fe-Al spinel oxides present a semiconductor nature. They also enabled the determination that the lowest energy structure of FeAl2O4 corresponds to an antiferromagnetic normal spinel, in which Fe2+ ions populate the tetrahedral sites and Al+3 ions occupy the octahedral B sites. Partial inversion cases are also discussed for this system. The lowest energy structure of Fe2AlO4 corresponds to a system with a net magnetic moment in which eight Fe+2 ions populate the A sites and eight Fe3+ and eight Al3+ ions populate the B sites. It was also shown that FeAl2O4 presents a lower formation energy than Fe2AlO4. By comparing the predictions for the hyperfine parameters at the Fe sites with the experimental results obtained in the Mössbauer experiments, the validity of the proposed structural and magnetic structure of FeAl2O4 was confirmed. Finally, a discussion is made to compare the results of this study with the Mössbauer results reported in the literature for Fe2AlO4.
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: 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: 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
Fil: Errico, Leonardo Antonio. 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 structural, electronic, magnetic, and hyperfine properties of two Fe-Al spinel oxides, namely FeAl2O4 (hercynite) and Fe2AlO4 (Al-ferrite) were studied by means of Density Functional Theory (DFT)-based first principles calculations. To determine the structural and magnetic equilibrium structures of both oxides, different cationic inversion degrees, magnetic configurations and distributions were considered for Fe and Al ions in the octahedral and tetrahedral sites of the spinel structures. Calculations confirmed the preference of the Al ions to occupy the octahedral cationic sites and predicted that both Fe-Al spinel oxides present a semiconductor nature. They also enabled the determination that the lowest energy structure of FeAl2O4 corresponds to an antiferromagnetic normal spinel, in which Fe2+ ions populate the tetrahedral sites and Al+3 ions occupy the octahedral B sites. Partial inversion cases are also discussed for this system. The lowest energy structure of Fe2AlO4 corresponds to a system with a net magnetic moment in which eight Fe+2 ions populate the A sites and eight Fe3+ and eight Al3+ ions populate the B sites. It was also shown that FeAl2O4 presents a lower formation energy than Fe2AlO4. By comparing the predictions for the hyperfine parameters at the Fe sites with the experimental results obtained in the Mössbauer experiments, the validity of the proposed structural and magnetic structure of FeAl2O4 was confirmed. Finally, a discussion is made to compare the results of this study with the Mössbauer results reported in the literature for Fe2AlO4.
publishDate 2023
dc.date.none.fl_str_mv 2023-05
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/11336/251123
Salcedo Rodriguez, Karen Lizeth; Melo Quintero, Jhon Jaither; RodrÍguez Torres, Claudia Elena; Errico, Leonardo Antonio; Structural, electronic, magnetic and hyperfine properties of Fe2AlO4 and FeAl2O4: a DFT study; Elsevier Science SA; Journal of Alloys and Compounds; 958; 5-2023; 1-10
0925-8388
CONICET Digital
CONICET
url http://hdl.handle.net/11336/251123
identifier_str_mv Salcedo Rodriguez, Karen Lizeth; Melo Quintero, Jhon Jaither; RodrÍguez Torres, Claudia Elena; Errico, Leonardo Antonio; Structural, electronic, magnetic and hyperfine properties of Fe2AlO4 and FeAl2O4: a DFT study; Elsevier Science SA; Journal of Alloys and Compounds; 958; 5-2023; 1-10
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://linkinghub.elsevier.com/retrieve/pii/S0925838823016882
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jallcom.2023.170385
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
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
_version_ 1842268954641301504
score 13.13397

Publicaciones similares