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We report a series of electronic structure calculations for CrN using different exchange correlation potentials: PBE, LDA+$U$, the Tran-Blaha modified Becke-Johnson, and hybrid functionals. In every case, our calculations show that the onset of magnetism in CrN should be accompanied by a gap opening. The experimentally found antiferromagnetic order always leads to an insulating behavior. Our results give further evidence that the Tran-Blaha functional is very useful for treating the electronic structure of correlated semiconductors allowing a parameter free description of the system. Hybrid functionals are also well capable of describing the electronic structure of CrN. The analysis of the system is complemented with our calculations of the thermopower that are in agreement with the experimental data.
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.
The correlation between electronic and crystal structures of 1T-TiSe2 in the charge density wave (CDW) state is studied by x-ray diffraction. Three families of reflections are used to probe atomic displacements and the orbital asymmetry in Se. Two di
One way to induce insulator to metal transitions in the spin-orbit Mott insulator Sr2IrO4 is to substitute iridium with transition metals (Ru, Rh). However, this creates intriguing inhomogeneous metallic states, which cannot be described by a simple
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
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