相关论文: Occupation switching of $d$ orbitals probed via hy…

We study the effects of an orbital magnetic field on the Mott metal-insulator transition in the Hubbard-Hofstadter model. We demonstrate that sufficiently large magnetic fields induce a Mott insulator-to-metal phase transition supporting…

Transition metal oxides such as vanadium dioxide (VO$_2$), niobium dioxide (NbO$_2$), and titanium sesquioxide (Ti$_2$O$_3$) are known to undergo a temperature-dependent metal-insulator transition (MIT) in conjunction with a structural…

We investigate the metal-to-insulator phase transition driven by the density-density electronic interaction in the quarter-filled model on a cubic lattice with two orbitals split by a crystal field. We show that a systematic consideration…

We have theoretically studied successive transitions in vanadium spinel oxides with (t_2g)^2 electron configuration. These compounds show a structural transition at ~ 50K and an antiferromagnetic transition at ~ 40K. Since threefold t_2g…

We present a theoretical investigation of the electronic structure of rutile (metallic) and M$_1$ and M$_2$ monoclinic (insulating) phases of VO$_2$ employing a fully self-consistent combination of density functional theory and embedded…

LiVO$_2$ is a model system of the valence bond solid (VBS) in $3d^2$ triangular lattice. The origin of the VBS formation has remained controversial. We investigate the microscopic mechanism by elucidating the $d$ orbital character via…

Transition metal compounds with the $(t_{2g})^4$ electronic configuration are expected to be nonmagnetic atomic singlets both in the weakly interacting regime due to spin-orbit coupling, as well as in the Coulomb dominated regime with…

We present our theoretical and numerical results on thermodynamic properties and the microscopic mechanism of two successive transitions in vanadium spinel oxides $A$V$_2$O$_4$ ($A$=Zn, Mg, or Cd) obtained by Monte Carlo calculations of an…

Recent investigations suggest that both spin-orbit coupling and electron correlation play very crucial roles in the $5d$ transition metal oxides. By using the generalized Gutzwiller variational method and dynamical mean-field theory with…

We present first-principles studies on the orbital states of the layered perovskites Ca$_{2-x}$Sr$_x$RuO$_4$. The crossover from antiferromagnetic (AF) Mott insulator for $x < 0.2$ to nearly ferromagnetic (FM) metal at $x=0.5$ is…

The metal-insulator transition (MIT) and the underlying electronic and orbital structure in $e_{g}^{1}$ quantum wells based on NdNiO$_{3}$ was investigated by d.c. transport and resonant soft x-ray absorption spectroscopy. By comparing…

We study magnetic excitations in vanadium spinel oxides AV$_2$O$_4$ (A=Zn, Mg, Cd) using two models: first one is a superexchange model for vanadium S=1 spins, second one includes in addition spin-orbit coupling, and crystal anisotropy. We…

The metal-insulator transition of the Magneli phase Ti4O7 is studied by means of augmented spherical wave (ASW) electronic structure calculations as based on density functional theory and the local density approximation. The results show…

The normal state in iron chalcogenides is metallic but highly unusual, with orbital and spin degrees of freedom partially itinerant or localized depending on temperature, leading to many unusual features. In this work, we report on the…

We analyze the interplay of spin-valley coupling, orbital physics and magnetic anisotropy taking place at single magnetic atoms adsorbed on semiconducting transition-metal dichalcogenides, MX$_2$ (M = Mo, W; X = S, Se). Orbital selection…

Static electrical and magnetic properties of single crystal BaVS_3 were measured over the structural (T_S=240K), metal-insulator (T_MI=69K), and suspected orbital ordering (T_X=30K) transitions. The resistivity is almost isotropic both in…

We summarize some characteristic features of the frustrated magnetic interactions in spin-orbital models adequate for cubic transition metal oxides with orbital degeneracy. A generic tendency towards dimerization, found already in the…

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 breaking of orbital degeneracy on a transition metal cation and the resulting unequal electronic occupations of these orbitals provide a powerful lever over electron density and spin ordering inmetal oxides. Here, we use ab initio…

Rutile ($R$) phase VO$_2$ is a quintessential example of a strongly correlated bad-metal, which undergoes a metal-insulator transition (MIT) concomitant with a structural transition to a V-V dimerized monoclinic phase below T$_{MIT} \sim…