Related papers: Robust spin-orbit coupling in semi-metallic SrIrO3…

We report on the cubic double perovskite Ba2MgReO6 containing Re6+ ions with the 5d1 electron configuration. Resistivity, magnetization, and heat capacity measurements using single crystals show that the compound is a Mott insulator with a…

It is commonly anticipated that an insulating state collapses in favor of an emergent metallic state at high pressures as the unit cell shrinks and the electronic bandwidth broadens to fill the insulating energy band gap. Here we report a…

We explore possible superconducting states in $t_{2g}$ multi-orbital correlated electron systems with strong spin-orbit coupling (SOC). In order to study such systems in a controlled manner, we employ large-scale dynamical mean-field theory…

In this study, we report a tetragonal perovskite structure of SrIrO$_3$ (P4/mmm, a = 3.9362(9) \r{A}, c = 7.880(3) \r{A}) synthesized at 6 GPa and 1400 $\deg$C, employing the ambient pressure monoclinic SrIrO$_3$ with distorted 6H structure…

The 5d-transition metal pyrochlore oxide Cd2Re2O7, which was recently suggested to be a prototype of the spin-orbit-coupled metal [Phys. Rev. Lett. 115, 026401 (2015)], exhibits an inversion-symmetry breaking (ISB) transition at 200 K and a…

Strong spin-orbit coupling fosters exotic electronic states such as topological insulators and superconductors, but the combination of strong spin-orbit and strong electron-electron interactions is just beginning to be understood. Central…

The intertwined charge, spin, orbital, and lattice degrees of freedom could endow 5d compounds with exotic properties. Current interest is focused on electromagnetic interactions in these materials, whereas the important role of lattice…

I study the electronic structure and magnetism of postperovskite CaIrO$_3$ using first-principles calculations. The density functional calculations within the local density approximation without the combined effect of spin-orbit coupling…

The (SrTiO$_3$)$_m$/(SrVO$_3$)$_n$ $d^0-d^1$ multilayer system is studied with first principles methods through the observed insulator-to-metal transition with increasing thickness of the SrVO$_3$ layer. When correlation effects with…

The spin states and electronic structure of layered perovskite La1.5Ca0.5CoO4 are investigated using fullpotential linearized augmented plane-wave method. All the computational results indicate that the Co2+ ion is in a high-spin state and…

Using density functional calculations, we demonstrate that the spin-orbit coupling (SOC) of the Ir4+ ion plays an essential role in determining the antiferromagnetism of the hexagonal spin-chain system Sr3MIrO6 (M = Ni, Co) by tuning the…

The metal-insulator and spin state transitions of CoO under high pressure are studied by using density functional theory combined with dynamical mean-field theory. Our calculations predict that the metal-insulator transition in CoO is a…

We incorporate spin-orbit coupling (SOC) into effective Kugel-Khomskii models for the $n=1$ and $n=2$ members of the Ruddlesden-Popper series Sr$_{n+1}$Cr$_n$O$_{3n+1}$. These model contain interacting spins 1 and pseudospins 1/2 at each…

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…

Sr$_{3}$ZnIrO$_{6}$ is an effective spin one-half Mott insulating iridate belonging to a family of magnets which includes a number of quasi-one dimensional systems as well as materials exhibiting three dimensional order. Here we present the…

We study Na2IrO3 by ARPES, optics, and band structure calculations in the local-density approximation (LDA). The weak dispersion of the Ir 5d-t2g manifold highlights the importance of structural distortions and spin-orbit coupling (SO) in…

The layered 5d transition metal oxide Sr2IrO4 has been shown to host a novel Jeff=1/2 Mott spin orbit insulating state with antiferromagnetic ordering, leading to comparisons with the layered cuprates. Here we study the effect of…

In this work, we report evidence of pressure-induced changes in the crystal structure of Sr(IO3)2HIO3 connected to changes the coordination of the iodine atom and the of the configuration of HIO3 and IO3 units. The changes favor iodine…

We address the concomitant metal-insulator transition (MIT) and antiferromagnetic ordering in the novel pyrochlore iridate Eu2Ir2O7 by combining x-ray absorption spectroscopy, x-ray and neutron diffractions and density functional theory…

Sr2IrO4 is an archetypal spin-orbit-coupled Mott insulator with an antiferromagnetic state below 240 K. Here we report results of our study on single crystals of Sr2Ir1-xFexO4 (0<x<0.32) and Sr2Ir1-xCoxO4 (0<x<0.22). Fe doping retains the…