<i>Ab initio</i> study of ferromagnetism induced by magnetic impurities in rutile TiO₂

Using the first-principles density-functional approach, magnetic properties of Mn-, Fe-, Co-, and Ni-doped rutile TiO₂ were investigated for two different impurity concentrations (25% and 6.25%). Calculations were performed with the Full-Potential Linearized-Augmented Plane Waves (FLAPW) method, ass...

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Detalles Bibliográficos
Autores principales: Errico, Leonardo Antonio, Weissmann, Mariana, Rentería, Mario
Formato: Articulo
Lenguaje:Inglés
Publicado: 2004
Materias:
Ciencias Exactas
Física
Density functional theory, local density approximation, gradient and other corrections
Other inorganic compounds
Magnetic impurity interactions
Magnetic semiconductors
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/132075
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
Descripción
Sumario:Using the first-principles density-functional approach, magnetic properties of Mn-, Fe-, Co-, and Ni-doped rutile TiO₂ were investigated for two different impurity concentrations (25% and 6.25%). Calculations were performed with the Full-Potential Linearized-Augmented Plane Waves (FLAPW) method, assuming that the magnetic impurities substitutionally replace the Ti ions. Our results show that the systems (with the exception of Ni-doped TiO₂) are ferromagnetic. We also found that polarization mainly occurs at the impurity sites, and the magnetic moments of the impurities are independent of the impurity concentration.

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