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

Based on density functional calculations, we propose a possible orbital ordering in MnV2O4 which consists of orbital chains running along crystallographic a and b directions with orbitals rotated alternatively by about 45 degrees within…

We review some aspects related to orbital degrees of freedom in manganites. The Mn$^{3+}$ ions in these compounds have double orbital degeneracy and are strong Jahn-Teller ions, causing structural distortions and orbital ordering. We…

VOCl and other transition metal oxychlorides are candidate materials for next-generation rechargeable batteries. We have investigated the influence of the underlying magnetic order on the crystallographic and electronic structure by means…

We derive a spin-orbital Hamiltonian for a triangular lattice of e_g orbital degenerate (Ni^{3+}) transition metal ions interacting via 90 degree superexchange involving (O^{2-}) anions, taking into account the on-site Coulomb interactions…

The electron-transport properties of single-row monoatomic nanowires made of 5$d$ elements are examined by first-principles calculations based on the density functional theory. We found that oscillation patterns with a period longer than…

The magnetic response of strongly localized electrons to a time-dependent vector potential is considered. The orbital magnetic moment of the system, away from steady-state conditions, is obtained. The expression involves the tunneling and…

Correlated materials with competing spin-orbit and crystal-field interactions can host composite spin-orbital magnons that are highly susceptible to structural and electronic perturbations, enabling the control of magnetic dynamics beyond…

Based on the refined crystal structure comprised of columns of 3*4 planar blocks of NbO6 octahedra and first principles electronic structure methods, we find that orthorhombic (o)-Nb$_{12}$O$_{29}$ introduces a new class of transition metal…

According to defect chemistry, the experimental observations of enhanced cation diffusion in a reducing atmosphere in zirconia, ceria and barium titanate are in support of an interstitial mechanism. Yet previous computational studies always…

Angle dependent magnetoresistance experiments on organic conductors exhibit a wide range of angular oscillations associated with the dimensionality and symmetry of the crystal structure and electron energy dispersion. In particular,…

Transition metal compounds sometimes exhibit beautiful colors. We report here on a new oxychloride Ca3ReO5Cl2 which shows unusually distinct pleochroism; that is, the material exhibits different colors depending on viewing directions. This…

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…

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…

A mesoscopic system of a few particles exhibits behaviors that strongly differ from those of a macroscopic system. While in a macroscopic system phase transitions are universal, a change in the state of a mesoscopic system depends on its…

We report on the electronic and optical properties of two theoretically predicted stable spinel compounds of the form ZnB2O4, where B = Ni or Cu; neither compound has been previously synthesized, so we compare them to the previously studied…

We have observed that CoO films grown on different substrates show dramatic differences in their magnetic properties. Using polarization dependent x-ray absorption spectroscopy at the Co L$_{2,3}$ edges, we revealed that the magnitude and…

The double perovskite \bnoo with heptavalent Os ($d^1$) is observed to remain in the ideal cubic structure ({\it i.e.} without orbital ordering) despite single occupation of the $t_{2g}$ orbitals, even in the ferromagnetically ordered phase…

Fundamental electronic principles underlying all transition metal compounds are the symmetry and filling of the $d$-electron orbitals and the influence of this filling on structural configurations and responses. Here we use a sensitive…

The magneto-optical transport of gapless type-I tilted single Weyl semimetals exhibits suppression of total magnetoconductivities in the presence of orbital magnetic moment(OMM) in linear and nonlinear responses (Yang Gao et al., Phys. Rev.…

Effects of possible orbital order in magnetic properties of two-dimensional spin gap system for CaV$_4$O$_9$ are investigated theoretically. After analyzing experimental data, we show that single orbital models assumed in the literature are…