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

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 Qu...

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Autores principales: Salcedo Rodríguez, Karen Lizeth, Melo Quintero, Jhon Jaither, Medina Chanduví, Hugo H., Gil Rebaza, Arles Víctor, Faccio, Ricardo, Adeagbo, Waheed A., Hergert, Wolfram, Rodríguez Torres, Claudia Elena, Errico, Leonardo Antonio
Formato: Articulo
Lenguaje:Inglés
Publicado: 2020
Materias:
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/129527
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id I19-R120-10915-129527
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Física
Zn-ferrite
Surface termination
Electronic structure
Magnetic response
Ab initio
spellingShingle Ciencias Exactas
Física
Zn-ferrite
Surface termination
Electronic structure
Magnetic response
Ab initio
Salcedo Rodríguez, Karen Lizeth
Melo Quintero, Jhon Jaither
Medina Chanduví, Hugo H.
Gil Rebaza, Arles Víctor
Faccio, Ricardo
Adeagbo, Waheed A.
Hergert, Wolfram
Rodríguez Torres, Claudia Elena
Errico, Leonardo Antonio
Ab-initio approach to the stability and the structural, electronic and magnetic properties of the (001) Znfe₂O₄ surface terminations
topic_facet Ciencias Exactas
Física
Zn-ferrite
Surface termination
Electronic structure
Magnetic response
Ab initio
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.
format Articulo
Articulo
author Salcedo Rodríguez, Karen Lizeth
Melo Quintero, Jhon Jaither
Medina Chanduví, Hugo H.
Gil Rebaza, Arles Víctor
Faccio, Ricardo
Adeagbo, Waheed A.
Hergert, Wolfram
Rodríguez Torres, Claudia Elena
Errico, Leonardo Antonio
author_facet Salcedo Rodríguez, Karen Lizeth
Melo Quintero, Jhon Jaither
Medina Chanduví, Hugo H.
Gil Rebaza, Arles Víctor
Faccio, Ricardo
Adeagbo, Waheed A.
Hergert, Wolfram
Rodríguez Torres, Claudia Elena
Errico, Leonardo Antonio
author_sort Salcedo Rodríguez, Karen Lizeth
title Ab-initio approach to the stability and the structural, electronic and magnetic properties of the (001) Znfe₂O₄ surface terminations
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
publishDate 2020
url http://sedici.unlp.edu.ar/handle/10915/129527
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