Related papers: Dichotomy between large local and small ordered ma…
Electronic structure calculations obtained with an approach with density functional theory with an enhanced local Coulomb interaction, DFT+$U$, are presented for the relativistic magnetic insulator Sr$_{2}$IrO$_{4}$. The results are in…
We study self-energy effects induced by strong magnetic fluctuations in the paramagnetic phase of strongly-correlated itinerant magnets within the density functional theory combined with the dynamical mean field theory (DFT+DMFT approach)…
We investigate the electronic state and the superconductivity in the 5-orbital Hubbard model for iron pnictides by using the dynamical mean-field theory in conjunction with the Eliashberg equation. The renormalization factor exhibits…
We argue that salient experimental features of the magnetic excitations in the SDW phase of iron-based superconductors can be understood within an itinerant model. We identify a minimal itinerant model and use a multi-band RPA treatment of…
An approach is proposed for evaluating dipolar and multipolar inter-site interactions in strongly correlated materials. This approach is based on the single-site dynamical mean-field theory (DMFT) in conjunction with the atomic…
The real-time dynamics of local magnetic moments exchange coupled to a metallic system of conduction electrons is subject to dissipative friction even in the absence of spin-orbit coupling. Phenomenologically, this is usually described by a…
The magnetic properties of iron-arsenides are investigated using the LSDA+U approach. In addition to one high moment state, we find that a positive U also produces two low moment states with m~0.4 $\mu_{B}$ and m~1.0 $\mu_{B}$. The…
We show that the antiferromagnetic state commonly observed in the phase diagrams of the iron-based superconductors necessarily triggers loop currents characterized by charge transfer between different Fe $ 3d $ orbitals. This effect is…
We suggest here the method of the mapping of DFT calculations on the multiorbital model in a following way: the parameters of the formulated multiorbital model should be determined from the requirement that the self-consistent charge and…
The local magnetic moments and hyperfine magnetic fields (HFF) in the ordered alloys Fe_{15}Sn and Fe_{15}Si are calculated with the first-principles full-potential linear augmented plane wave (FP LAPW) method. The results are compared with…
Results from different sets of band calculations for undoped and doped HgBa$_2$CuO$_4$ show that small changes in localization can lead to very different ground states. The normal LDA results are compared with 'modified' LDA results, in…
A Heisenberg model over the square lattice recently introduced by Si and Abrahams to describe local-moment magnetism in the new class of Fe-As high-Tc superconductors is analyzed in the classical limit and on a small cluster by exact…
We consider a problem of superconductivity coexistence with the spin-density-wave order in disordered multiband metals. It is assumed that random variations of the disorder potential on short length scales render the interactions between…
In the spirit of recently developed LDA+U and LDA+DMFT methods we implement a combination of density functional theory in its local density approximation (LDA) with a $k$- and $\omega -$dependent self-energy found from diagrammatic…
Recent experiments on isolated Co clusters have shown huge orbital magnetic moments in comparison with their bulk and surface counterparts. These clusters hence provide the unique possibility to study the evolution of the orbital magnetic…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
We study the onset of spin-density wave order in itinerant electron systems via a two-dimensional lattice model amenable to numerically exact, sign-problem-free determinantal quantum Monte Carlo simulations. The finite-temperature phase…
We investigate the effect of magnetic impurities on the local quasiparticle density of states (LDOS) in iron-based superconductors. Employing the two-orbital model where 3$d$ electron and hole conduction bands are hybridizing with the…
We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the…
Magnetism and nematic order are the two non-superconducting orders observed in iron-based superconductors. To elucidate the interplay between them and ultimately unveil the pairing mechanism, several models have been investigated. In models…