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artículo con referato
"Electronic and magnetic properties of the interface LaAlO3/TiO2 Anatase from Density Functional Theory"
M. Weissmann and V. Ferrari
Journal of Nanomaterials 2012 (2012) Article ID 757493
Ab initio calculations using the local spin density approximation and also including the Hubbard U have been performed for three low-energy configurations of the interface between LaAlO3 and TiO2 anatase. Two types of interfaces have been considered: LaO/TiO2 and AlO2/TiO, the latter with Ti termination and therefore a missing oxygen. A slab-geometry calculation was carried out, and all the atoms were allowed to relax in the direction normal to the interface. In all the cases considered, the interfacial Ti atom acquires a local magnetic moment, and its formal valence is less than +4. When there are oxygen vacancies, this valence decreases abruptly inside the anatase slab, while in the LaO/TiO2 interface, the changes are more gradual.
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