相关论文: Orbital physics in transition metal compounds: new…

We study the electronic structure of cubic phase uranium dioxide at different volumes using a combination of density functional theory and dynamical mean-field theory. The \emph{ab initio} calculations predict an orbital-selective Mott…

Roles of orbital degree of freedom of Mn ions in phase transition as a function of temperature and hole concentration in perovskite manganites are studied. It is shown that the orbital order-disorder transition is of the first order in the…

Hund's rule coupling ($\textit{J}$) has attracted much attention recently for its role in the description of the novel quantum phases of multi orbital materials. Depending on the orbital occupancy, $\textit{J}$ can lead to various…

A systematic study of the electronic structure in perovskite manganites is presented. The effective Hamiltonian is derived by taking into account the degeneracy of $e_g$ orbitals and strong electron correlation in Mn ions. The spin and…

Several spin systems with low dimensionality develop a spin-dimer phase within a molecular orbital below TS, competing with long-range antiferromagnetic order. Very often, preferential orbital occupancy and ordering are the actual driving…

We study an interplay between the orbital degeneracy and spin-orbit coupling giving rise to spin-orbital entangled states. As a specific example, we analyze the interaction of electrons occupying triply degenerate single-ion $t_{2g}$ levels…

Occupation numbers of natural orbitals capture the physics of strong electron correlations in momentum space. A Natural Orbital Density Functional Theory based on the antisymmetrized geminal product provides these occupation numbers and the…

We study the effects of the degeneracy of the $e_g$ orbitals as well as the double exchange interaction with $t_{2g}$ spins in perovskite transition-metal oxides. In addition to the spin field ${\vec S}_i$, the isospin field ${\vec T}_i$ is…

Recent optical conductivity $\sigma(\omega)$ experiments have revealed an anomalous spectral distribution in the ferromagnetic phase of the perovskite system $La_{1-x}Sr_xMnO_3$. Using finite temperature diagonalization techniques we…

Deformations in piezoelectric materials lead to conduction effects, which are due to two contributions: the relative displacements of the ionic cores, and the so-called orbital polarization. This work is devoted to the rigorous derivation…

Transition metal oxides whose lattice structure has edge-sharing network of octahedra constitute a diverse group of intriguing materials besides compounds with corner-sharing octahedra such as perovskites. We present a theoretical…

We study the origin of the temperature-induced Mott transition in Ca2RuO4. As a method we use the local-density approximation+dynamical mean-field theory. We show the following. (i) The Mott transition is driven by the change in structure…

Motivated by the recent developments on cluster Mott insulating materials such as the cluster magnet LiZn$_2$Mo$_3$O$_8$, we consider the strong plaquette charge ordered regime of the extended Hubbard model on a breathing Kagome lattice and…

The two-orbital degenerate Hubbard model with distinct hopping integrals is studied by combining dynamical mean-field theory with quantum Monte Carlo simulations. The role of orbital fluctuations for the nature of the Mott transition is…

We present a theory for spin excitations in ferromagnetic metallic manganites and demonstrate that orbital fluctuations have strong effects on the magnon dynamics in the case these compounds are close to a transition to an orbital ordered…

The double-exchange model for the Mn oxides with orbital degeneracy is studied with including on-site Coulomb repulsion, Jahn-Teller (J-T) coupling and doping-induced disorder. In the strong interaction limit, it is mapped onto a…

We use quantum mechanical scattering calculations implemented in a basis of tight-binding muffin-tin orbitals to calculate nonequilibrium spin and orbital currents in transition metals with a view to understanding the length scale on which…

The Jahn-Teller effect is one of the most fundamental phenomena important not only for physics, but also for chemistry and material science. Solving the Jahn-Teller problem and taking into account strong electron correlations we show that…

Orbital differentiation is a common theme in multiorbital systems, yet a complete understanding of it is still missing. Here, we consider a minimal model for orbital differentiation in Hund metals with a highly accurate method: We use the…

TiPO$_4$ is a Mott insulator and one of few inorganic compounds featuring a spin-Peierls phase at low temperature. Recent experimental studies have suggested the presence of spin-Peierls dimerization also at ambient temperature though at…