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Inicio » Actividades I+D > Publicaciones 2009 > Ab initio study of a TiO2/LaAlO3 heteros...
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"Ab initio study of a TiO2/LaAlO3 heterostructure"
M. Weissmann and V. Ferrari
Proc. of the "XIX Latin American Symposium on Solid State Physics" (SLAFES XIX), Puerto Iguazú, Misiones, Argentina, October 5-10, 2008. Ed. A. Serquis, C. Balseiro and P. Bolcatto
J. Phys.: Conf. Ser. 167(1) (2009) 012060/1-5
In this work we explore the origin of the ferromagnetism appearing when a TiO2 film is grown on another non-magnetic oxide as a substrate such as LaAlO3 (001), concentrating on the role played by the oxygen vacancies in this phenomenon. Using Density Functional Theory ab-initio methods, we study the free-standing anatase film as well as the interfaces with either the LaO or AlO2 planes of LaAlO3. Our results show that the interface LaO/TiO2 is favored against the AlO2/TiO2 one if no oxygen vacancies are present in the interface whereas the contrary happens when there are oxygen vacancies. In both cases, the cohesive energy is of the same order of magnitude but only at AlO2/TiO2 we found a magnetic solution.
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