Electron correlation and magnetism at the LaAlO$_3$/SrTiO$_3$ interface: A DFT+DMFT investigation

Abstract

We shed light on the interplay between structure and many-body effects relevant for itinerant ferromagnetism in LaAlO$_3$/SrTiO$_3$ heterostructures. The realistic correlated electronic structure is studied by means of the (spin-polarized) charge self-consistent combination of density functional theory (DFT) with dynamical mean-field theory (DMFT) beyond the realm of static correlation effects. Though many-body behavior is also active in the defect-free interface, a ferromagnetic instability occurs only with oxygen vacancies. A minimal Ti two-orbital $e_g$-$t_{2g}$ description for the correlated subspace is derived. Magnetic order affected by quantum fluctuations builds up from effective double exchange between nearly-localized $e_g$ and mobile $xy$ electrons.