相关论文: Orbital-selective behavior in Y5Mo2O12 and (Cd,Zn)…

Using {\it ab initio} band structure calculations we show that mineral cubanite, CuFe$_2$S$_3$, demonstrates an orbital-selective behavior with some of the electrons occupying molecular orbitals of $x^2-y^2$ symmetry and others localized at…

Interaction-driven metal-insulator transitions or Mott transitions are widely observed in condensed-matter systems. In multi-orbital systems, many-body physics is richer in which an orbital-selective metal-insulator transition is an…

We investigate the altermagnetic properties of strongly-correlated transition metal oxides considering the family of the quasi two-dimensional A2BO4 and three-dimensional ABO3. As a test study, we analyze the Mott insulators Ca2RuO4 and…

Vanadium spinels (ZnV_2O_4, MgV_2O_4, and CdV_2O_4) exhibit a sequence of structural and magnetic phase transitions, reflecting the interplay of lattice, orbital, and spin degrees of freedom. We offer a theoretical model taking into account…

A recently synthesised series of isostructural compounds Ba$_4$NbTM$_3$O$_{12}$ (TM = Mn, Rh and Ir) with transition-metal trimers in a face-sharing geometry makes it possible to examine a tendency to the molecular orbitals (MO) formation…

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…

Ensembles of gold nanoparticles present a magnetic behavior which is at odds with the weakly diamagnetic response of bulk gold. In particular, an unusual ferromagnetic order has been unveiled by several experiments. Here we investigate if…

We show that in transition metal compounds containing structural metal dimers there may exist in the presence of different orbitals a special state with partial formation of singlets by electrons on one orbital, while others are effectively…

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…

Orbital-selective many-body effects, in which electrons occupying different orbitals experience distinct interaction strengths, play a crucial role in correlated multiorbital materials. However, these effects usually manifest in a complex…

The orbital-selective electronic behavior is one of the most remarkable manifestations of strong electronic correlations in multi-orbital systems. A prominent example is the orbital-selective Mott transition (OSMT), which is characterized…

A tendency to form benzene-like molecular orbitals has been recently shown to be a common feature of the $4d$ and $5d$ transition metal oxides with a honeycomb lattice. This tendency competes with other interactions such as the spin-orbit…

The influence of correlation effects on the orbital moments for transition metals and their alloys is studied by first-principle relativistic Density Functional Theory in combination with the Dynamical Mean-Field Theory. In contrast to the…

We outline a general mechanism for Orbital-selective Mott transition (OSMT), the coexistence of both itinerant and localized conduction electrons, and show how it can take place in a wide range of realistic situations, even for bands of…

We present our theoretical results on the mechanism of two transitions in vanadium spinel oxides $A$V$_2$O$_4$ ($A$=Zn, Mg, or Cd) in which magnetic V cations constitute a geometrically-frustrated pyrochlore structure. We have derived an…

Iron oxide is one of the most important components in Earth's mantle. Recent discovery of the stable presence of Fe5O6 at Earth's mantle environment stimulates significant interests in the understanding of this new category of iron oxides.…

The microscopic mechanism of the metal-insulator transition is studied by orbital-resolved 51V NMR spectroscopy in a prototype of the quasi-one-dimensional system V6O13. We uncover that the transition involves a site-selective d orbital…

The number of magnetoelectric multiferroic materials reported to date is scarce, as magnetic structures that break inversion symmetry and induce an improper ferroelectric polarization typically arise through subtle competition between…

In view of the recent experimental predictions of a weak structural transition in CoV$_{2}$O$_{4}$ we explore the possible orbital order states in its low temperature tetragonal phases from first principles density functional theory…

We investigate the collective behavior of orbital angular momentum in the spin ferromagnetic state of a Mott insulator with $t_{2g}$ orbital degeneracy. The frustrated nature of the interactions leads to an infinite degeneracy of classical…