相关论文: Ab initio analysis of the tight-binding parameters…

Kitaev materials are of great interest due to their potential in realizing quantum spin liquid (QSL) states and applications in topological quantum computing. In the pursuit of realizing Kitaev QSL, a Mott insulator with strong…

Motivated by studies of coexisting electron correlation and spin-orbit coupling effect in Na$_2$IrO$_3$ and a recent experiment of its 4d analogue Li$_2$RhO$_3$, we performed first-principles calculations of the rhodium oxide compound. The…

We present a theoretical study of the static and dynamical properties of the Kitaev magnet $\beta$-Li$_2$IrO$_3$ based on the minimal $J$-$K$-$\Gamma$ model. We argue that the incommensurate magnetic order of $\beta$-Li$_2$IrO$_3$ can be…

Motivated by recent reports of a quantum disordered ground state in the triangular lattice compound NaRuO$_2$, we derive a $j_{\rm eff}=1/2$ magnetic model for this system by means of first-principles calculations. The pseudospin…

We investigate the electronic structure of BaIrO3, an interesting compound exhibiting charge density wave transition in its insulating phase and ferromagnetic transition at the same temperature, using full potential linearized augmented…

We report inelastic neutron scattering measurements on Na2IrO3, a candidate for the Kitaev spin model on the honeycomb lattice. We observe spin-wave excitations below 5 meV with a dispersion that can be accounted for by including…

A comprehensive investigation of the electronic and magnetic properties of NaOsO3 has been made using the first principle calculations, in order to understand the importance of Coulomb interaction, spin-orbit coupling and magnetic order in…

The Kitaev honeycomb model has been suggested as a useful starting point to describe the honeycomb iridates. However, the zigzag ordering seen in Na2IrO3 and the magnetic transition in Li2IrO3 have raised questions to their connection to…

The electronic structure and magnetic properties of CaCr$\mathrm{O}_3$ have been calculated by two methods, including hybrid-exchange density-function theory and density-functional theory + $U$. The computed densities of states from both of…

Na$_{3}$Co$_{2}$SbO$_6$ is a promising candidate to realize the Kitaev spin liquid phase since the large Kitaev spin exchange interaction is tunable via the change in electronic structure, such as the trigonal crystal field splitting…

The detection of considerable spin frustration in honeycomb cobalt oxide compounds indicates the presence of sizable Kitaev interactions in these systems, enlarging the pool of Kitaev spin liquid candidates. Several key questions remain to…

We theoretically study the electronic structure and spin properties of one-dimensional nanostructures of the prototypical bulk topological insulator Bi$_2$Se$_3$. Realistic models of experimentally observed Bi$_2$Se$_3$ nanowires and…

The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…

We shed light on the interplay between structure and many-body effects relevant for itinerant ferromagnetism in LaAlO$_3$/SrTiO$_3$ heterostructures. The realistic correlated electronic structure is studied by means of the (spin-polarized)…

In this work, we investigate the microscopic nature of the magnetism in honeycomb iridium-based systems by performing a systematic study of how the effective magnetic interactions in these compounds depend on various electronic microscopic…

We have calculated the electronic structure of V2O3 associated with the V3+ ions taking into account strong on-site electron correlations and the spin-orbit coupling. Closely lying 9 states of the subterm 3T1g are a physical reason for…

Honeycomb Na$_2$IrO$_3$ is a prototype spin-orbit Mott insulator and Kitaev magnet. We report a combined structural and electrical resistivity study of Na$_2$IrO$_3$ single crystals. Laue back-scattering diffraction indicates twinning with…

$\alpha$-RuCl$_3$ has been proposed recently as an excellent playground for exploring Kitaev physics on a two-dimensional (2D) honeycomb lattice. However, structural clarification of the compound has not been completed, which is crucial in…

Properties of low-dimensional spin-Peierls systems are described by using a one dimensional S=1/2 antiferromagnetic Heisenberg chain linearly coupled to a single phonon mode of wave vector pi (whose contribution is expected to be dominant).…

We investigate the ground state properties of $\mathrm{Na_2IrO_3}$ based on numerical calculations of the recently proposed {\it ab initio} Hamiltonian represented by Kitaev and extended Heisenberg interactions. To overcome the limitation…