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
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/129527
Ver los metadatos del registro completo
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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:UNLP2025-09-03T11:03:19Zoai: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:13292025-09-03 11:03:19.374SEDICI (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 |
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info:eu-repo/semantics/altIdentifier/issn/0169-4332 info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2019.143859 |
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info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/4.0/ Creative Commons Attribution 4.0 International (CC BY 4.0) |
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openAccess |
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http://creativecommons.org/licenses/by/4.0/ Creative Commons Attribution 4.0 International (CC BY 4.0) |
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