Ab-initio approach to the stability and the structural, electronic and magnetic properties of the (001) Znfe₂O₄ surface terminations

Autores
Salcedo Rodríguez, Karen Lizeth; Melo Quintero, Jhon Jaither; Medina Chanduví, Hugo Harold; Gil Rebaza, Arles Víctor; Faccio, Ricardo; Adeagbo, Waheed A.; Hergert, Wolfram; Rodríguez Torres, Claudia Elena; Errico, Leonardo Antonio
Año de publicación
2020
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We present a Density Functional Theory (DFT) based study of the structural and magnetic properties of the (001) surface of the semiconducting oxide Znfe₂O₄ (spinel structure). The calculations were performed using the DFT based ab initio plane wave and pseudopotential method as implemented in the Quantum Espresso code. The all electron Full-potential linearized-augmented-plane-wave method (FP-LAPW) was also employed to check the reproducibility of the plane wave method. In both calculations the DFT+U methodology was employed and different (001) surface terminations of Znfe₂O₄ were studied. We find that the surface terminated in Zn is the stable one. For all the (001) surface terminations our calculations predict that the Zn-Fe cationic inversion (antisites), which are defects in bulk Znfe₂O₄, becomes stable and an integral part of the surface. Also, a ferrimagnetic behavior is predicted for the case of anti-sites in the superficial layer. Our results for different properties of the surface of Znfe₂O₄ are compared with those obtained in bulk samples and those reported in the literature.
Facultad de Ciencias Exactas
Instituto de Física La Plata
Materia
Ciencias Exactas
Física
Zn-ferrite
Surface termination
Electronic structure
Magnetic response
Ab initio
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/129527
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/129527
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Ab-initio approach to the stability and the structural, electronic and magnetic properties of the (001) Znfe₂O₄ surface terminationsSalcedo Rodríguez, Karen LizethMelo Quintero, Jhon JaitherMedina Chanduví, Hugo HaroldGil Rebaza, Arles VíctorFaccio, RicardoAdeagbo, Waheed A.Hergert, WolframRodríguez Torres, Claudia ElenaErrico, Leonardo AntonioCiencias ExactasFísicaZn-ferriteSurface terminationElectronic structureMagnetic responseAb initioWe present a Density Functional Theory (DFT) based study of the structural and magnetic properties of the (001) surface of the semiconducting oxide Znfe₂O₄ (spinel structure). The calculations were performed using the DFT based ab initio plane wave and pseudopotential method as implemented in the Quantum Espresso code. The all electron Full-potential linearized-augmented-plane-wave method (FP-LAPW) was also employed to check the reproducibility of the plane wave method. In both calculations the DFT+U methodology was employed and different (001) surface terminations of Znfe₂O₄ were studied. We find that the surface terminated in Zn is the stable one. For all the (001) surface terminations our calculations predict that the Zn-Fe cationic inversion (antisites), which are defects in bulk Znfe₂O₄, becomes stable and an integral part of the surface. Also, a ferrimagnetic behavior is predicted for the case of anti-sites in the superficial layer. Our results for different properties of the surface of Znfe₂O₄ are compared with those obtained in bulk samples and those reported in the literature.Facultad de Ciencias ExactasInstituto de Física La Plata2020-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://sedici.unlp.edu.ar/handle/10915/129527enginfo:eu-repo/semantics/altIdentifier/issn/0169-4332info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2019.143859info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/Creative Commons Attribution 4.0 International (CC BY 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:31:13Zoai:sedici.unlp.edu.ar:10915/129527Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:31:13.97SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Ab-initio approach to the stability and the structural, electronic and magnetic properties of the (001) Znfe₂O₄ surface terminations
title Ab-initio approach to the stability and the structural, electronic and magnetic properties of the (001) Znfe₂O₄ surface terminations
spellingShingle Ab-initio approach to the stability and the structural, electronic and magnetic properties of the (001) Znfe₂O₄ surface terminations
Salcedo Rodríguez, Karen Lizeth
Ciencias Exactas
Física
Zn-ferrite
Surface termination
Electronic structure
Magnetic response
Ab initio
title_short Ab-initio approach to the stability and the structural, electronic and magnetic properties of the (001) Znfe₂O₄ surface terminations
title_full Ab-initio approach to the stability and the structural, electronic and magnetic properties of the (001) Znfe₂O₄ surface terminations
title_fullStr Ab-initio approach to the stability and the structural, electronic and magnetic properties of the (001) Znfe₂O₄ surface terminations
title_full_unstemmed Ab-initio approach to the stability and the structural, electronic and magnetic properties of the (001) Znfe₂O₄ surface terminations
title_sort Ab-initio approach to the stability and the structural, electronic and magnetic properties of the (001) Znfe₂O₄ surface terminations
dc.creator.none.fl_str_mv Salcedo Rodríguez, Karen Lizeth
Melo Quintero, Jhon Jaither
Medina Chanduví, Hugo Harold
Gil Rebaza, Arles Víctor
Faccio, Ricardo
Adeagbo, Waheed A.
Hergert, Wolfram
Rodríguez Torres, Claudia Elena
Errico, Leonardo Antonio
author Salcedo Rodríguez, Karen Lizeth
author_facet Salcedo Rodríguez, Karen Lizeth
Melo Quintero, Jhon Jaither
Medina Chanduví, Hugo Harold
Gil Rebaza, Arles Víctor
Faccio, Ricardo
Adeagbo, Waheed A.
Hergert, Wolfram
Rodríguez Torres, Claudia Elena
Errico, Leonardo Antonio
author_role author
author2 Melo Quintero, Jhon Jaither
Medina Chanduví, Hugo Harold
Gil Rebaza, Arles Víctor
Faccio, Ricardo
Adeagbo, Waheed A.
Hergert, Wolfram
Rodríguez Torres, Claudia Elena
Errico, Leonardo Antonio
author2_role author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Física
Zn-ferrite
Surface termination
Electronic structure
Magnetic response
Ab initio
topic Ciencias Exactas
Física
Zn-ferrite
Surface termination
Electronic structure
Magnetic response
Ab initio
dc.description.none.fl_txt_mv We present a Density Functional Theory (DFT) based study of the structural and magnetic properties of the (001) surface of the semiconducting oxide Znfe₂O₄ (spinel structure). The calculations were performed using the DFT based ab initio plane wave and pseudopotential method as implemented in the Quantum Espresso code. The all electron Full-potential linearized-augmented-plane-wave method (FP-LAPW) was also employed to check the reproducibility of the plane wave method. In both calculations the DFT+U methodology was employed and different (001) surface terminations of Znfe₂O₄ were studied. We find that the surface terminated in Zn is the stable one. For all the (001) surface terminations our calculations predict that the Zn-Fe cationic inversion (antisites), which are defects in bulk Znfe₂O₄, becomes stable and an integral part of the surface. Also, a ferrimagnetic behavior is predicted for the case of anti-sites in the superficial layer. Our results for different properties of the surface of Znfe₂O₄ are compared with those obtained in bulk samples and those reported in the literature.
Facultad de Ciencias Exactas
Instituto de Física La Plata
description We present a Density Functional Theory (DFT) based study of the structural and magnetic properties of the (001) surface of the semiconducting oxide Znfe₂O₄ (spinel structure). The calculations were performed using the DFT based ab initio plane wave and pseudopotential method as implemented in the Quantum Espresso code. The all electron Full-potential linearized-augmented-plane-wave method (FP-LAPW) was also employed to check the reproducibility of the plane wave method. In both calculations the DFT+U methodology was employed and different (001) surface terminations of Znfe₂O₄ were studied. We find that the surface terminated in Zn is the stable one. For all the (001) surface terminations our calculations predict that the Zn-Fe cationic inversion (antisites), which are defects in bulk Znfe₂O₄, becomes stable and an integral part of the surface. Also, a ferrimagnetic behavior is predicted for the case of anti-sites in the superficial layer. Our results for different properties of the surface of Znfe₂O₄ are compared with those obtained in bulk samples and those reported in the literature.
publishDate 2020
dc.date.none.fl_str_mv 2020-02
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
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://sedici.unlp.edu.ar/handle/10915/129527
url http://sedici.unlp.edu.ar/handle/10915/129527
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/0169-4332
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2019.143859
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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