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Motivated by the controversy between quantum chemists and solid-state physicists, and by recent experimental results, spin-polarized density-functional (DFT) calculations are used to probe electron correlation in the Si(100) reconstructed…
The debate whether uranium 5f electrons are closer to being localized or itinerant in the ferromagnetic compound UGa2 is not yet fully settled. The experimentally determined magnetic moments are large, approximately 3 Bohr magnetons,…
The Co-intercalated NbS$_2$ (Co$_{1/3}$NbS$_2$) compound exhibits large anomalous Hall conductance, likely due to the non-coplanar magnetic ordering of Co spins. In this work, we study the relation between this novel magnetism and the…
We study the correlation effects on the electronic structure and spin density wave order in Fe-pnictides. Using the multiorbital Hubbard model and Gutzwiller projection, we show that nonperturbative correlation effects are essential to…
Electron correlation and long-range magnetic ordering have a significant impact on the electronic structure and physical properties of solids. Here, we investigate the electronic structure of ilmenite MnTiO$_{3}$ using room temperature…
We propose a simple model of charge and/or magnetic order formation in systems containing both localized and itinerant electrons coupled by the on-site, spin-dependent interaction that represents Coulomb repulsion and Hund's rule (a…
We review recent progress in our theoretical understanding of strongly correlated fermion systems in the presence of disorder. Results were obtained by the application of a powerful nonperturbative approach, the Dynamical Mean-Field Theory…
Different models for doping of two-orbital chains with mobile $S=1/2$ fermions and strong, ferromagnetic (FM) Hund's rule couplings stabilizing the S=1 spins are investigated by density matrix renormalization group (DMRG) methods. The…
The electronic and magnetic properties of Ba$_5$AlIr$_2$O$_{11}$ containing Ir-Ir dimers are investigated using the GGA and GGA+SOC calculations. We found that strong suppression of the magnetic moment in this compound recently found in [J.…
Magnetic and multipolar ordering in f electron systems takes place at low temperatures of order 1--10 Kelvin. Combinations of first-principles with many-body calculations for such low-energy properties of correlated materials are…
With density functional theory plus dynamical mean-field theory, we study the influence of Hund's coupling on the nature of electronic correlations in $\mathrm{Sr_2CoO_4}$. Our results suggest strong signatures of Hund's metal physics in…
It has long been known that two-dimensional metals with antiferromagnetic exchange interactions have a weak-coupling instability to the superconductivity of spin-singlet, d-wave electron pairs. We examine additional possible instabilities…
A large class of correlated quantum materials feature strong Hund's coupling. Yet cold-atom quantum simulators have so far focused primarily on single-orbital Fermi-Hubbard systems near a Mott insulator. Here we show that repulsively…
We study numerically the one-dimensional Kondo and Hund lattices consisting of localized spins interacting antiferro or ferromagnetically with the itinerant electrons, respectively. Using the Density Matrix Renormalization Group we find,…
In recent literature on trapped ultracold atomic gases, calculations for 2D-systems are often done within the Dynamical Mean Field Theory (DMFT) approximation. In this paper, we compare DMFT to a fully two-dimensional, self-consistent…
We study a two-dimensional single band Hubbard Hamiltonian with antisymmetric spin-orbit coupling. We argue that this is the minimal model to understand the electronic properties of locally non-centrosymmetric transition-metal (TM) oxides…
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)…
New insights into the microscopic origin of itinerant ferromagnetism were recently gained from investigations of electronic lattice models within dynamical mean-field theory (DMFT). In particular, it is now established that even in the…
An antiferromagnetic Hund coupling in multiorbital Hubbard systems induces orbital freezing and an associated superconducting instability, as well as unique composite orders in the case of an odd number of orbitals. While the rich phase…
We study the magnetic ordering transition for a system of harmonically trapped ultracold fermions with repulsive interactions in a cubic optical lattice, within a real-space extension of dynamical mean-field theory (DMFT). Using a quantum…