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: | , , , , , , , , |
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Formato: | Articulo |
Lenguaje: | Inglés |
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2020
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Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/129527 |
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I19-R120-10915-129527 |
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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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Repositorios |
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1764820452611457025 |