Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe2O4

In this work the effects of defects (oxygen vacancies, cationic inversion) on the structural, electronic and the magnetic response of the spinel ZnFe2O4 (ZFO) are studied by using a density functional theory (DFT) based ab initio metho...

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Autores principales:	Melo Quintero, Jhon Jaither, Salcedo Rodríguez, Karen Lizeth, Rodríguez Torres, Claudia Elena, Errico, Leonardo Antonio
Formato:	Articulo Preprint
Lenguaje:	Inglés
Publicado:	2018
Materias:	Ciencias Exactas Física zinc ferrite ab initio study magnetic response oxygen vacancies cationic inversion electronic structure
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/104681
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-104681
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 zinc ferrite ab initio study magnetic response oxygen vacancies cationic inversion electronic structure
spellingShingle	Ciencias Exactas Física zinc ferrite ab initio study magnetic response oxygen vacancies cationic inversion electronic structure Melo Quintero, Jhon Jaither Salcedo Rodríguez, Karen Lizeth Rodríguez Torres, Claudia Elena Errico, Leonardo Antonio Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe<sub>2</sub>O<sub>4</sub>
topic_facet	Ciencias Exactas Física zinc ferrite ab initio study magnetic response oxygen vacancies cationic inversion electronic structure
description	In this work the effects of defects (oxygen vacancies, cationic inversion) on the structural, electronic and the magnetic response of the spinel ZnFe<sub>2</sub>O<sub>4</sub> (ZFO) are studied by using a density functional theory (DFT) based <i>ab initio</i> method (the Full-Potential Linearized Augmented Plane Waves plus Local Orbitals, LAPW+lo) on the framework of the Generalized Gradient Approximation plus U (GGA+U) level. The changes induced by the defects in the hyperfine interactions at the Fe sites of the structure are also presented. In order to discuss the magnetic ordering and the electronic structure of the system we considered different spin arrangements. We found that, similar to the normal and pristine case, reduced and partially inverted ZFO presents an energy landscape characterized by a large number of metastable states. Our calculations successfully describe the hyperfine properties (isomer shift, magnetic hyperfine field and quadrupole spliting) at the Fe sites that are seen by Mössbauer Spectrocopy (MS) at 4 and 300 K, enabling us to characterize the local structure around Fe atoms. Our LAPW+lo predictions also demonstrate the relevance of both oxygen vacancies and antisites (cationic inversion) in the formation of local ferromagnetic coupling between Fe ions, giving rise to a ferrimagnetic ordering in an otherwise antiferromagnetic compound. This results support conclusions based in experimental results obtained in x-ray magnetic circular dichroism and magnetization measurements performed on zinc ferrites with different cation distributions and oxygen vacancy concentrations reported in the literature.
format	Articulo Preprint
author	Melo Quintero, Jhon Jaither Salcedo Rodríguez, Karen Lizeth Rodríguez Torres, Claudia Elena Errico, Leonardo Antonio
author_facet	Melo Quintero, Jhon Jaither Salcedo Rodríguez, Karen Lizeth Rodríguez Torres, Claudia Elena Errico, Leonardo Antonio
author_sort	Melo Quintero, Jhon Jaither
title	Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe<sub>2</sub>O<sub>4</sub>
title_short	Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe<sub>2</sub>O<sub>4</sub>
title_full	Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe<sub>2</sub>O<sub>4</sub>
title_fullStr	Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe<sub>2</sub>O<sub>4</sub>
title_full_unstemmed	Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe<sub>2</sub>O<sub>4</sub>
title_sort	ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of znfe<sub>2</sub>o<sub>4</sub>
publishDate	2018
url	http://sedici.unlp.edu.ar/handle/10915/104681
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bdutipo_str	Repositorios
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Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe<sub>2</sub>O<sub>4</sub>

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