Electronic and magnetic properties of the interface LaAlO$_3$/TiO$_2$-anatase from density functional theory

Details Electronic and magnetic properties of the interface LaAlO$_3$/TiO$_2$-anatase from density functional theory Electronic and magnetic properties of the interface LaAlO$_3$/TiO$_2$-anatase from density functional theory

2012-04-12

arxiv.org/abs/1204.2811v1

Physics

Condensed Matter

Materials Science

submitted to the special issue "Magnetic interfaces at the nanoscale" Journal of nanomaterials

Scientific paper

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 LaAlO$_3$ and TiO$_2$-anatase. Two types of interfaces have been considered: LaO/TiO$_2$ and AlO$_2$/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/TiO$_2$ interface the changes are more gradual.

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