2012/04/12 by Mariana Weissmann Valeria Ferrari, Ferrari, Mariana Weissmann Valeria
Materials Science · Physics and Astronomy · #Catalytic Processes in Materials Science #Electronic and Structural Properties of Oxides #FOS: Physical sciences #Magnetic and transport properties of perovskites and related materials #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1204.2811
submitted to the special issue "Magnetic interfaces at the nanoscale" Journal of nanomaterials
arxiv created 2012/04/12 · openalex publication_date 2012/04/12 · arxiv updated 2012/04/13 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.