Electronic and Magnetic Properties of the Interface LaAlO3TiO2 Anatase from Density Functional Theory
Joint Authors
Source
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-5, 5 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-06-04
Country of Publication
Egypt
No. of Pages
5
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Weissmann, Mariana& Ferrari, V.. 2012. Electronic and Magnetic Properties of the Interface LaAlO3TiO2 Anatase from Density Functional Theory. Journal of Nanomaterials،Vol. 2012, no. 2012, pp.1-5.
https://search.emarefa.net/detail/BIM-998410
Modern Language Association (MLA)
Weissmann, Mariana& Ferrari, V.. Electronic and Magnetic Properties of the Interface LaAlO3TiO2 Anatase from Density Functional Theory. Journal of Nanomaterials No. 2012 (2012), pp.1-5.
https://search.emarefa.net/detail/BIM-998410
American Medical Association (AMA)
Weissmann, Mariana& Ferrari, V.. Electronic and Magnetic Properties of the Interface LaAlO3TiO2 Anatase from Density Functional Theory. Journal of Nanomaterials. 2012. Vol. 2012, no. 2012, pp.1-5.
https://search.emarefa.net/detail/BIM-998410
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-998410