Electronic and magnetic properties of the interface LaAlO3/TiO2-anatase from density functional theory
Abstract
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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