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The electronic structure of the honeycomb lattice iridates Na2IrO3 and Li2IrO3 has been investigated using resonant inelastic x-ray scattering (RIXS). Crystal-field split d-d excitations are resolved in the high-resolution RIXS spectra. In particular, the splitting due to non-cubic crystal fields, derived from the splitting of j_eff=3/2 states, is much smaller than the typical spin-orbit energy scale in iridates, validating the applicability of j_eff physics in A2IrO3. We also find excitonic enhancement of the particle-hole excitation gap around 0.4 eV, indicating that the nearest-neighbor Coulomb interaction could be large. These findings suggest that both Na2IrO3 and Li2IrO3 can be described as spin-orbit Mott insulators, similar to the square lattice iridate Sr2IrO4.
We present results for the electronic structure of plutonium by using a recently developed quasiparticle self-consistent $GW$ method (qsgw). We consider a paramagnetic solution without spin-orbit interaction as a function of volume for the face-cente
We investigate a quarter-filled two-band Hubbard model involving a crystal-field splitting, which lifts the orbital degeneracy as well as an inter-orbital hopping (inter-band hybridization). Both terms are relevant to the realistic description of cor
Using the recently developed N-th order muffin-tin orbital-based downfolding technique in combination with the Dynamical Mean Field theory, we investigate the electronic properties of the much discussed Mott insulator TiOCl in the undimerized phase.
We study the optical properties of the layered rhodium oxide K0.49RhO2, which is isostructural to the thermoelectric material NaxCoO2. The optical conductivity shows broad interband transition peaks as well as a low-energy Drude-like upturn, reminisc
Due to increased interest in the unusual magnetic and transport behavior of MnSi and its possible relation to its crystal structure (B20) which has unusual coordination and lacks inversion symmetry, we provide a detailed analysis of the electronic an