First-Principles Many-Body Investigation of Correlated Oxide Heterostructures: Few-Layer-Doped SmTiO3_3

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.Comment: 8 pages, 3 figure

Multiorbital processes rule the Nd1−x_{1-x}Srx_xNiO2_2 normal state

The predominant Ni-multiorbital nature of infinite-layer neodynium nickelate at stoichiometry and with doping is revealed. We investigate the correlated electronic structure of NdNiO$_2$ at lower temperatures and show that first-principles many-body theory may account for Kondo(-lattice) features. Yet those are not only based on localized Ni-$d_{x^2-y^2}$ and a Nd-dominated self-doping band, but heavily builds on the participation of Ni-$d_{z^2}$ in a Hund-assisted manner. In a tailored three-orbital study, the half-filled regime of the former inplane Ni orbital remains surprisingly robust even for substantial hole doping $\delta$. Reconstructions of the interacting Fermi surface designate the superconducting region within the experimental phase diagram. They furthermore provide clues to recent Hall measurements as well as to the astounding weakly-insulating behavior at larger experimental $\delta$. Finally, a strong asymmetry between electron and hole doping, with a revival of Ni single-orbital features in the former case, is predicted. Superconductivity in Nd$_{1-x}$Sr$_x$NiO$_2$ is unlike the one in cuprates of distinct multiorbital kind, building up on nearly localized Ni-$d_{x^2-y^2}$ and itinerant Ni-$d_{z^2}$.Comment: 14 pages, 14 figures, 2 table

How chromium doping affects the correlated electronic structure of V2O3

The archetypical strongly correlated Mott-phenomena compound V2O3 is known to show a paramagnetic metal-insulator transition driven by doping with chromium atoms and/or (negative) pressure. Via charge self-consistent density-functional theory+dynamical mean-field theory calculations we demonstrate that these two routes cannot be understood as equivalent. To this end, the explicit description of Cr-doped V2O3 by means of supercell calculations and the virtual crystal approximation is performed. Already the sole introduction of chromium's additional electron to the system is shown to modify the overall correlated electronic structure substantially. Correlation-induced charge transfers between Cr and the remaining V ions occur and the transition-metal orbital polarization is increased by the electron doping, in close agreement with experimental findings.Comment: 6 pages, 8 figure

Towards Mott design by δ\delta-doping of strongly correlated titanates

Doping the distorted-perovskite Mott insulators LaTiO$_3$ and GdTiO$_3$ with a single SrO layer along the [001] direction gives rise to a rich correlated electronic structure. A realistic superlattice study by means of the charge self-consistent combination of density functional theory with dynamical mean-field theory reveals layer- and temperature-dependent multi-orbital metal-insulator transitions. An orbital-selective metallic layer at the interface dissolves via an orbital-polarized doped-Mott state into an orbital-ordered insulating regime beyond the two conducting TiO$_2$ layers. We find large differences in the scattering behavior within the latter. Breaking the spin symmetry in $\delta$-doped GdTiO$_3$ results in blocks of ferromagnetic itinerant and ferromagnetic Mott-insulating layers which are coupled antiferromagnetically.Comment: 17 pages, 9 figures, final versio