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

X-ray resonant scattering at the K-edge of transition metal oxides is shown to measure the orbital order parameter, supposed to accompany magnetic ordering in some cases. Virtual transitions to the 3d-orbitals are quadrupolar in general. In…

Results of first principles augmented spherical wave electronic structure calculations for niobium dioxide are presented. Both metallic rutile and insulating low-temperature NbO2, which crystallizes in a distorted rutile structure, are…

Dimension reduction due to the orbital ordering has recently been proposed to explain the exotic charge, magnetic and structural transitions in some three-dimensional (3D) transitional metal oxides. We present optical measurement on a…

We present a combined density-functional theory and dynamical mean-field theory (DFT+DMFT) study of the full structural phase space of rutile-based vanadium dioxide (VO$_2$), including also the less studied M2 and T phases, using an…

There is increasing recognition that the multiorbital nature of the 3d electrons is important to the proper description of the electronic states in the normal state of the iron-based superconductors. Earlier studies of the pertinent…

We study the exchange constants of MnV$_2$O$_4$ using magnetic force theorem and local spin density approximation of density functional theory supplemented with a correction due to on-site Hubbard interaction U. We obtain the exchanges for…

In solids, crystal field splitting refers to the lifting of atomic orbital degeneracy by the surrounding ions through the static electric field. Similarly, we show that the degenerated $d$ orbitals, which were derived in the harmonic…

Motivated by the recent activities on the Ni-based diamond lattice antiferromagnet NiRh$_2$O$_4$, we theoretically explore on a general ground the unique spin and orbital physics for the Ni$^{2+}$ ions with a $3d^8$ electron configuration…

We study the manganese oxides from the viewpoint of the strongly correlated doped Mott insulator. The magnetic ordering and the charge transport are governed by the orbital degrees of freedom, and their dimensionality is controlled by the…

We demonstrate that magnetic $3d$ impurities with $S=3/2$ spins and no orbital degree of freedom induce changes of spin-orbital order in a $4d^4$ Mott insulator with $S=1$ spins. Impurities act either as spin defects which decouple from the…

Different types of order are discussed in the context of strongly correlated transition metal oxides, involving pure compounds and $3d^{3}-4d^{4}$ and $3d^{2}-4d^{4}$ hybrids. Apart from standard, long-range spin and orbital orders we…

We investigate a quarter-filled two-band Hubbard model involving a crystal-field splitting, which lifts the orbital degeneracy as well as an inter-orbital hopping (inter-band hybridization). Both terms are relevant to the realistic…

The interplay of spin and orbital degrees of freedom offers a versatile playground for the realization of a variety of correlated phases of matter. However, the types of spin-orbital interactions are often limited and challenging to tune.…

In this Letter we report the first LDA+DMFT (method combining Local Density Approximation with Dynamical Mean-Field Theory) results of magnetic and spectral properties calculation for paramagnetic phases of FeO at ambient and high pressures…

In the quest for materials hosting Kitaev spin liquids, much of the efforts have been focused on the fourth- and fifth-row transition metal compounds, which are spin-orbit coupling assisted Mott insulators. Here, we study the structural and…

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…

Orbitally degenerate systems provide a promising platform for realizing novel quantum phases driven by spin-orbital exchange interactions, as described by the Kugel-Khomskii model. Spinel vanadates, in which orbital degrees of freedom…

The effects of a spin-orbit interaction on transition-metal ions of (4d)^3- and (5d)^3 -based oxides in which three electrons occupy t_{2g} orbitals are studied. The amplitude of the magnetic moment of d electrons on the 5d and 4d orbitals…

The metal-insulator transition (MIT) in paramagnetic VO2 is studied within LDA+DMFT(IPT), which merges the local density approximation (LDA) with dynamical mean field theory (DMFT). With a fixed value of the Coulomb U=5.0eV, we show how the…

A number of recent experiments exhibit electronic anisotropy in the iron pnictides, and there is a growing body of experimental evidence that its origin is related to orbital ordering in Fe d_{xz} and d_{yz} orbitals. We examine this…