Oxygen vacancies at titanate interfaces: Two-dimensional magnetism and orbital 
reconstruction

Pavlenko, N.; Kopp, T.; Tsymbal, E. Y.; Mannhart, J.; Sawatzky, G. A.

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Oxygen vacancies at titanate interfaces: Two-dimensional magnetism and orbital reconstruction

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Mannhart, J.
Department Solid State Quantum Electronics (Jochen Mannhart), Max Planck Institute for Solid State Research, Max Planck Society;

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Sawatzky, G. A.
External Scientific Members, Max Planck Institute for Solid State Research, Max Planck Society;
Miscellaneous, Max Planck Institute for Solid State Research, Max Planck Society;

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Citation

Pavlenko, N., Kopp, T., Tsymbal, E. Y., Mannhart, J., & Sawatzky, G. A. (2012). Oxygen vacancies at titanate interfaces: Two-dimensional magnetism and orbital reconstruction. Physical Review B, 86(6): 064431.

Cite as: https://hdl.handle.net/21.11116/0000-000E-C2F7-0

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.