Ab Initio Study of the Ferromagnetic Response, Local Structure, and Hyperfine Properties of Fe-Doped SnO2

We present here an ab initio study of the structural, magnetic, and hyperfine properties of Fe-doped rutile SnO2 for different concentrations and distributions of the Fe atoms and oxygen vacancies in the SnO2 host. The calculated resul...

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Autores principales:	Mudarra Navarro, Azucena Marisol, Rodríguez Torres, Claudia Elena, Cabrera, Alejandra Fabiana, Weissmann, Mariana Dorotea, Nomura, Kiyoshi, Errico, Leonardo Antonio
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2015
Materias:	Ciencias Exactas Física Ingeniería oxygen oxides defects in solids energy order
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/103258 https://pubs.acs.org/doi/abs/10.1021/jp512521q
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-103258
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 Ingeniería oxygen oxides defects in solids energy order
spellingShingle	Ciencias Exactas Física Ingeniería oxygen oxides defects in solids energy order Mudarra Navarro, Azucena Marisol Rodríguez Torres, Claudia Elena Cabrera, Alejandra Fabiana Weissmann, Mariana Dorotea Nomura, Kiyoshi Errico, Leonardo Antonio <i>Ab Initio</i> Study of the Ferromagnetic Response, Local Structure, and Hyperfine Properties of Fe-Doped SnO<sub>2</sub>
topic_facet	Ciencias Exactas Física Ingeniería oxygen oxides defects in solids energy order
description	We present here an <i>ab initio</i> study of the structural, magnetic, and hyperfine properties of Fe-doped rutile SnO<sub>2</sub> for different concentrations and distributions of the Fe atoms and oxygen vacancies in the SnO<sub>2</sub> host. The calculated results are compared with experimental ones obtained by Mössbauer spectroscopy and X-ray absorption techniques. This comparison enables us to characterize the local structure around Fe atoms and to identify the different hyperfine interactions that are observed in samples prepared by different methods. It is concluded that oxygen vacancies are fundamental for the ferromagnetic response of Fe-doped SnO<sub>2</sub>. The <i>ab initio</i> calculations show that two Fe ions sharing an oxygen vacancy are coupled ferromagnetically, forming a bound magnetic polaron (BMP), and that two neighbor BMPs are aligned antiparallel to each other. Electron doping plays a fundamental role mediating the magnetic coupling between the BMP inducing ferromagnetic alignment between the BMPs.
format	Articulo Articulo
author	Mudarra Navarro, Azucena Marisol Rodríguez Torres, Claudia Elena Cabrera, Alejandra Fabiana Weissmann, Mariana Dorotea Nomura, Kiyoshi Errico, Leonardo Antonio
author_facet	Mudarra Navarro, Azucena Marisol Rodríguez Torres, Claudia Elena Cabrera, Alejandra Fabiana Weissmann, Mariana Dorotea Nomura, Kiyoshi Errico, Leonardo Antonio
author_sort	Mudarra Navarro, Azucena Marisol
title	<i>Ab Initio</i> Study of the Ferromagnetic Response, Local Structure, and Hyperfine Properties of Fe-Doped SnO<sub>2</sub>
title_short	<i>Ab Initio</i> Study of the Ferromagnetic Response, Local Structure, and Hyperfine Properties of Fe-Doped SnO<sub>2</sub>
title_full	<i>Ab Initio</i> Study of the Ferromagnetic Response, Local Structure, and Hyperfine Properties of Fe-Doped SnO<sub>2</sub>
title_fullStr	<i>Ab Initio</i> Study of the Ferromagnetic Response, Local Structure, and Hyperfine Properties of Fe-Doped SnO<sub>2</sub>
title_full_unstemmed	<i>Ab Initio</i> Study of the Ferromagnetic Response, Local Structure, and Hyperfine Properties of Fe-Doped SnO<sub>2</sub>
title_sort	<i>ab initio</i> study of the ferromagnetic response, local structure, and hyperfine properties of fe-doped sno<sub>2</sub>
publishDate	2015
url	http://sedici.unlp.edu.ar/handle/10915/103258 https://pubs.acs.org/doi/abs/10.1021/jp512521q
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bdutipo_str	Repositorios
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<i>Ab Initio</i> Study of the Ferromagnetic Response, Local Structure, and Hyperfine Properties of Fe-Doped SnO<sub>2</sub>

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