<i>Ab Initio</i> Study of the Ferromagnetic Response, Local Structure, and Hyperfine Properties of Fe-Doped SnO<sub>2</sub>

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 resul...

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Detalles Bibliográficos
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
Descripción
Sumario: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.

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