First-Principles Many-Body Investigation of Correlated Oxide Heterostructures: Few-Layer-Doped SmTiO$_3$ (1709.08875v1)

Abstract: Correlated oxide heterostructures pose a challenging problem in condensed matter research due to their structural complexity interweaved with demanding electron states beyond the effective single-particle picture. By exploring the correlated electronic structure of SmTiO$_3$ doped with few layers of SrO, we provide an insight into the complexity of such systems. Furthermore, it is shown how the advanced combination of band theory on the level of Kohn-Sham density functional theory with explicit many-body theory on the level of dynamical mean-field theory provides an adequate tool to cope with the problem. Coexistence of band-insulating, metallic and Mott-critical electronic regions is revealed in individual heterostructures with multi-orbital manifolds. Intriguing orbital polarizations, that qualitatively vary between the metallic and the Mott layers are also encountered.