First principle study of the electronic structure of Sr2FeMoO6/SrTiO3 multilayers with and without interfacial Fe deficiency

摘要

We investigate the electronic structure of Sr2FeMoO6/SrTiO3 (SFMO/STO) multilayers using the ab initio Full Potential Linearized Augmented Plane Wave method in order to study their properties within the GGA and GGA+U methods. We examin more especially the role of the interface on the magnetic and transport properties of these multilayers taking into account a possible Fe deficiency at the interface and we show that bulk behaviour is rapidly recovered due to the strong localization of the interfacial perturbation. For perfect interfaces, the whole structure is found half-metallic within the GGA+U method; the situation being ambiguous within the GGA method where SFMO is at the limit of being half-metallic depending on the structural deformation induced by the STO layer. This leads us to the conclusion that such a system could be used as injection electrode and tunnel barrier in magnetic tunnel junctions with a fully spin polarized injected current. For Fe deficient interfaces, we show that the interfacial densities of states are nearly unpolarized showing that this kind of imperfection has potentially a strong impact on the properties of the multilayers.