The atomic and electronic structure of Co/SrTiO3/Co (001) magnetic tunnel junctions (MTJs) was investigated by first-principles density-functional theory. We considered different interface terminations and the most stable structure with the TiO2 termination has been identified based on energetics of adhesion. The electronic structure of the TiO2-erminated MTJ shows an exchange coupling between the interface Co and Ti atoms mediated by oxygen. This coupling induces the magnetic moment of 0.25 ÂµB on the interface Ti atom, which is aligned antiparallel to the magnetic moment of the Co layer. We argue that this might cause the inversion of the spin polarization of tunneling across the SrTiO3 barrier that was found in recent experiments.
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Oleinik, I.I., Tsymbal, E.Y. & Pettifor, D.G. First-principles Modeling of Co/SrTiO3/Co Magnetic Tunnel Junctions. MRS Online Proceedings Library 690, F2.6 (2001). https://doi.org/10.1557/PROC-690-F2.6