Electronic and Magnetic Properties of the Interface LaAlO3/TiO2 Anatase from Density Functional Theory. (4th June 2012)

• Record Type: Journal Article
• Authors: Weissmann, Mariana; Ferrari, V.
• Other Names: Martinez-Boubeta Carlos Academic Editor.
• Is Part Of: Journal of nanomaterials. Volume 2012(2012)
• Publication Date: 2012-06-04
• Subjects: Nanostructured materials -- Periodicals; Nanotechnology -- Periodicals; Nanomatériaux; Nanostructured materials; Nanotechnology; Nanostructures; Nanotechnology; Periodicals; Fulltext; Internet Resources; Periodicals; 620.115
• DOI: 10.1155/2012/757493
• Languages: English
• ISSNs: 1687-4110

Abstract

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.