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Abstract:
We show that oxygen vacancies at titanate interfaces induce a complex multiorbital reconstruction which involves a lowering of the local symmetry and an inversion of t(2g) and e(g) orbitals resulting in the occupation of the e(g) orbitals of Ti atoms neighboring the O vacancy. The orbital reconstruction depends strongly on the clustering of O vacancies and can be accompanied by a magnetic splitting between the local e(g) orbitals with lobes directed towards the vacancy and interface d(xy) orbitals. The reconstruction generates a two-dimensional interface magnetic state not observed in bulk SrTiO3. Using generalized gradient approximation with intra-atomic Coulomb repulsion (GGA + U), we find that this magnetic state is common for titanate surfaces and interfaces.
