Related papers: Orbital-slective behaviour in cubanite CuFe2S3

We present two examples of the real materials, which show orbital-selective behavior. In both compounds a part of the electrons is localized on the molecular orbitals, which lead to a significant reduction of the magnetic moment on the…

Here we show that the 2.80(8) {\mu}B/Fe block antiferromagnetic order of BaFe2Se3 transforms into stripe antiferromagnetic order in KFe2Se3 with a decrease in moment to 2.1(1) {\mu}B/Fe. This reduction is larger than expected from the…

The primordial ingredient of cuprate superconductivity is the CuO2 unit cell. Here, theoretical attention usually concentrates on the intra-atom Coulombic interactions dominating the 3d^9 and 3d^10 configurations of each copper ion.…

Electrons in a simple correlated system behave either as itinerant charge carriers or as localized moments. However, there is growing evidence for the coexistence of itinerant electrons and local moments in transition metals with nearly…

The mechanisms of magnetic and orbital interactions due to double exchange (DE) and superexchange (SE) in transition metal oxides with degenerate e_g orbitals are presented. Specifically, we study the effective spin-orbital models derived…

We review theoretical investigations on the origin of the orbital selective phase where localized and itinerant electrons coexist in the d shell at intermediate strength of the on-site Coulomb interactions between electrons. In particular,…

Electron correlations play a central role in iron-based superconductors. In these systems, multiple Fe $3d$-orbitals are active in the low-energy physics, and they are not all degenerate. For these reasons, the role of orbital-selective…

While CaFeO$_3$ exhibits upon cooling a metal-insulator transition linked to charge ordering, SrFeO$_3$ and BaFeO$_3$ keep metallic behaviors down to very low temperatures. Moreover, alkaline-earth ferrites do not seem prone to orbital…

We show that electron correlations lead to a bad metallic state in chalcogenides FeSe and FeTe despite the intermediate value of the Hubbard repulsion $U$ and Hund's rule coupling $J$. The evolution of the quasi particle weight $Z$ as a…

Charge and orbital ordering in the low-temperature monoclinic structure of magnetite (Fe_3O_4) is investigated using LSDA+U. While the difference between t_{2g} minority occupancies of Fe^{2+}_B and Fe^{3+}_B cations is large and gives…

In heavy-fermion compounds, the dual character of $f$ electrons underlies their rich and often exotic properties like fragile heavy quasipartilces, variety of magnetic orders and unconventional superconductivity. 5$f$-electron actinide…

Correlation between orbital structure and magnetic ordering in bilayered manganites is examined. A level separation between the $3d_{3z^2-r^2}$ and $3d_{x^2-y^2}$ orbitals in a Mn ion is calculated in the ionic model for a large number of…

We report on first principles Self-Interaction Corrected LSD (SIC-LSD) calculations of electronic structure of LaMnO$_{3}$ in the cubic phase. We found a strong tendency to localisation of the Mn $e_{g}$ electron and to orbital ordering. We…

Motivated by the high temperature superconductivity observed in the bilayer nickelate La$_3$Ni$_2$O$_7$ and the spectroscopic evidences of strong electron correlations in this compound, we address the role of its multiorbital electron…

Geometrical frustration of the Fe ions in LuFe2O4 leads to intricate charge and magnetic order and a strong magnetoelectric coupling. Using resonant x-ray diffraction at the Fe K edge, the anomalous scattering factors of both Fe sites are…

Antiferroquadrupolar (AFQ) ordering has been conjectured in several rare-earth compounds to explain their anomalous magnetic properties. No direct evidences for AFQ ordering, however, have been reported. Using the resonant x-ray scattering…

In real transition-metal oxides, the so-called GdFeO3 octahedral tilt is long known to be a relevant control parameter influencing the range of orbital and magnetic ordered states found across families of cubic perovskite families. Their…

Based on the analysis of a two-orbital Hubbard model within a mean-field approach, we propose a mechanism for an orbital selective phase transition (OSPT) where coexistence of localized and itinerant electrons can be realized. We show that…

We investigate the frustrated magnetic interactions in cubic transition metal oxides with orbital degeneracy. The $e_g$ orbitals order easier and their ordering explains the $A$-type antiferromagnetic phase in KCuF$_3$ and LaMnO$_3$. In…

To sum up, we show in the present paper that magnetic response in Nb$_2$O$_2$F$_3$ at the high-temperatures ($T>$90 K) is related to the orbital selective regime, when part of the electrons form molecular orbitals while other electrons have…