Related papers: Na2IrO3 as a molecular orbital crystal
By means of density functional theory (DFT) calculations (with and without inclusion of spin-orbit (SO) coupling) we present a detailed study of the electronic structure and corresponding microscopic Hamiltonian parameters of Na2IrO3. In…
We present results for the optical conductivity of Na2IrO3 within density functional theory by including spin-orbit (SO) and correlation effects (U) as implemented in GGA+SO+U. We identify the various interband transitions and show that the…
The $t_{2g}$ orbitals of an edge-shared transition-metal oxide with a honeycomb lattice structure form dispersionless electronic bands when only hopping mediated by the edge-sharing oxygens is accessible. This is due to the formation of…
Spin orbit assisted Mott insulators such as sodium iridate (Na$_2$IrO$_3$) have been an important subject of study in the recent years. In these materials, the interplay of electronic correlations, spin-orbit coupling, crystal field effects…
Na2IrO3 is an intriguing material for which spin-orbit coupling plays a key role. Theoretical predictions, so far unverified, have been made that the surface of Na2IrO3 should exhibit a clear signature of the quantum spin Hall effect. We…
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…
Competition and cooperation between electron correlation and relativistic spin-orbit coupling give rise to diverse exotic quantum phenomena in solids. An illustrative example is spin-orbit entangled quantum liquids, which exhibit remarkable…
We have described properties of LiCoO_2 within the Quantum Atomistic Solid State (QUASST) theory taking into account very strong electron correlations, predominantly of the intra-atomic origin, spin-orbit coupling and the detailed local…
Na$_2$IrO$_3$, a honeycomb 5$d^5$ oxide, has been recently identified as a potential realization of the Kitaev spin lattice. The basic feature of this spin model is that for each of the three metal-metal links emerging out of a metal site,…
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 mixed-valent iridate Ba3InIr2O9 has been discussed as a promising candidate for quantum spin-liquid behavior. The compound exhibits Ir$^{4.5+}$ ions in face-sharing IrO6 octahedra forming Ir2O9 dimers with three t2g holes per dimer. Our…
We study theoretically the electronic states in a $5d$ transition metal oxide Na$_2$IrO$_3$, in which both the spin-orbit interaction and the electron correlation play crucial roles. Tight-binding model analysis together with the…
A burning question in the emerging field of spin-orbit driven insulating iridates, such as Na2IrO3 and Li2IrO3 is whether the observed insulating state should be classified as a Mott-Hubbard insulator derived from a half-filled relativistic…
We have synthesized single crystals of Na_2IrO_3 and studied their structure, transport, magnetic, and thermal properties using powder x-ray diffraction (PXRD), electrical resistivity, isothermal magnetization M versus magnetic field H,…
The honeycomb iridates A2IrO3 (A=Na, Li) constitute promising candidate materials to realize the Heisenberg-Kitaev model (HKM) in nature, hosting unconventional magnetic as well as spin liquid phases. Recent experiments suggest, however,…
Combining thermodynamic measurements with theoretical density functional and thermodynamic calculations we demonstrate that the honeycomb lattice iridates A2IrO3 (A = Na, Li) are magnetically ordered Mott insulators where the magnetism of…
We explore the phase diagram of spin-orbit Mott insulators on a honeycomb lattice, within the Kitaev-Heisenberg model extended to its full parameter space. Zigzag-type magnetic order is found to occupy a large part of the phase diagram of…
The quest for quantum spin liquids has garnered significant attention due to their rich physics and disruptive prospects in quantum communication and computation. Spin-orbit coupling, electron correlation, and structural distortion play…
The magnetic structure of honeycomb iridate Na$_2$IrO$_3$ is of paramount importance to its exotic properties. The magnetic order is established experimentally to be zigzag antiferromagnetic. However, the previous assignment of ordered…
The complex iridium oxide Na3Ir3O8 with a B-site ordered spinel structure was synthesized in single crystalline form, where the chiral hyper-kagome lattice of Ir atoms, as observed in the spin-liquid candidate Na4Ir3O8, was identified. The…