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 and orbitals resulting in the occupation of the 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 orbitals with lobes directed towards the vacancy and interface orbitals. The reconstruction generates a two-dimensional interface magnetic state not observed in bulk SrTiO. Using generalized gradient approximation with intra-atomic Coulomb repulsion (), we find that this magnetic state is common for titanate surfaces and interfaces.
11 More- Received 20 April 2012
DOI:https://doi.org/10.1103/PhysRevB.86.064431
©2012 American Physical Society