相关论文: {\it Ab initio} Studies on the Interplay between S…

To examine the insulating mechanism of 5$d$ transition metal oxide Sr$_2$IrO$_4$, we study the ground state properties of a three-orbital Hubbard model with a large relativistic spin-orbit coupling on a square lattice. Using a variational…

We discuss the notions of spin-orbital polarization and ordering in paramagnetic materials, and address their consequences in transition metal oxides. Extending the combined density functional and dynamical mean field theory scheme to the…

Motivated by recent experiments of a novel 5$d$ Mott insulator in Sr$_2$IrO$_4$, we have studied the two-dimensional three-orbital Hubbard model with a spin-orbit coupling $\lambda$. The variational Monte Carlo method is used to obtain the…

Layered perovskites Sr2IrO4 and Ba2IrO4 are regarded as the key materials for understanding the properties of magnetic relativistic insulators, mediated by the strong spin-orbit (SO) coupling. One of the most fundamental issues is to which…

Layered 5d transition metal oxides (TMOs) have attracted significant interest in recent years because of the rich physical properties induced by the interplay between spin-orbit coupling, bandwidth and on-site Coulomb repulsion. In Sr2IrO4,…

The nature of insulating phase in 5$d$ based Sr$_2$IrO$_4$ is quite debated as the theoretical as well as experimental investigations have put forward evidences in favor of both magnetically driven Slater-type and interaction driven…

A new concept is proposed for the paramagnetic metal insulator transition in the layer perovskite Ca_{2-x}Sr_xRuO_4. Whereas the pure Sr compound is metallic up to very large Coulomb energies due to strong orbital fluctuations, structural…

Motivated by recent experiments exploring the spin-orbit-coupled magnetism in $4d$- and $5d$-band transition metal oxides, we study magnetic interactions in Ir- and Rh-based compounds. In these systems, the comparable strength of spin-orbit…

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…

Sr$_{2}$IrO$_{4}$ has often been described via a simple, one-band pseudo-spin 1/2 model, subject to electron-electron interactions, on a square lattice, fostering analogies with cuprate superconductors, believed to be well described by a…

Sr2IrO4 has been suggested as a Mott insulator from a single J_eff=1/2 band, similar to the cuprates. However this picture is complicated by the measured large magnetic anisotropy and ferromagnetism. Based on a careful mapping to the…

Sr$_2$IrO$_4$ has attracted a lot of attention due to its structural and electronic similarities to La$_2$CuO$_4$ which is the parent compound of high-T$_c$ superconducting cuprates. It was proposed to be a strong spin-orbit coupled…

We perform a time-resolved optical study of Sr$_2$IrO$_4$ to understand the influence of magnetic ordering on the low energy electronic structure of a strongly spin-orbit coupled $J_{eff}$=1/2 Mott insulator. By studying the recovery…

The electronic properties of paramagnetic V_2O_3 are investigated by the ab-initio computational scheme LDA+DMFT(QMC). This approach merges the local density approximation (LDA) with dynamical mean-field theory (DMFT) and uses numerically…

On the basis of the multi-orbital dynamical mean field theory, a three-orbital Hubbard model with a relativistic spin-orbit coupling (SOC) is studied at five electrons per site. The numerical calculations are performed by employing the…

Understanding the interplay of strong correlation and temperature in nodal-line semimetals can offer novel ways to control spin currents. Here we consider the 3d-5d double-perovskite Ba$_{2}$CoWO$_{6}$, which features…

Using Raman spectroscopy to study the correlated 4$d$-electron metal Sr$_2$RhO$_4$, we observe pronounced excitations at 220 meV and 240 meV with $A_\mathrm{1g}$ and $B_\mathrm{1g}$ symmetries, respectively. We identify them as transitions…

The double perovskite Ba$_{2}$NaOsO$_{6}$ (BNOO), an exotic example of a very high oxidation state (heptavalent) osmium $d^1$ compound and also uncommon by being a ferromagnetic Mott insulator without Jahn-Teller (JT) distortion, is modeled…

We propose a new mechanism for the paramagnetic metal-insulator transition in the layered perovskite Ca$_{2-x}$Sr$_{x}$RuO$_{4}$ (0<x<0.2). The LDA+U approach including spin-orbit coupling is used to calculate the electronic structures. In…

Sr2IrO4 is a magnetic insulator driven by spin-orbit interaction (SOI) whereas the isoelectronic and isostructural Sr2RhO4 is a paramagnetic metal. The contrasting ground states have been shown to result from the critical role of the strong…