Related papers: Breakdown of the Hund's Rule in CuFeAs
We investigate the role of Hund's coupling in the spin-wave excitations of the ($\pi, 0$) ordered magnetic state within a five-orbital tight-binding model for iron pnictides. To differentiate between the roles of intraorbital Coulomb…
The electronic and magnetic properties of the mother material LaOFeAs of new superconductors have been carefully studied using first-principles electronic structure calculations based on the generalized gradient approximation in the density…
One year after their initial discovery, two schools of thought have crystallized regarding the electronic structure and magnetic properties of ferropnictide systems. One postulates that these are itinerant weakly correlated metallic systems…
We present theoretical study of relative stability as well as of the magnetic and electronic properties of AgF2 and CuF2, in two related structural forms: orthorhombic (ambient pressure form of AgF2) and monoclinic (ambient pressure form of…
A large class of correlated quantum materials feature strong Hund's coupling. Yet cold-atom quantum simulators have so far focused primarily on single-orbital Fermi-Hubbard systems near a Mott insulator. Here we show that repulsively…
By applying density functional theory, we find strong evidence for an itinerant nature of magnetism in two families of iron pnictides. Furthermore, by employing dynamical mean field theory with continuous time quantum Monte Carlo as an…
An effective quantum parameter is obtained for the band ferromagnet in terms of orbital degeneracy and Hund's coupling. This quantum parameter determines, in analogy with 1/N for the generalized Hubbard model and 1/S for quantum spin…
In order to resolve the long-standing issue of how the itinerant ferromagnetism is affected by the lattice structure and Hund's coupling, we have compared various three-dimensional lattice structures in the single- and multiorbital Hubbard…
Methods based on the combination of the usual density functional theory (DFT) codes with the Hubbard models are widely used to investigate the properties of strongly correlated materials. Using first-principle calculations we study the…
Studies of the effects of the Hund's rule coupling J_H in multiple orbit impurities or quantum dots using different models have led to quite different predictions for the Kondo temperature T_K as a function of J_H. We show that the…
The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…
In this contribution we would like to revisit the problems of ferromagnetism (F) and antiferromagnetism (AF) in the pure itinerant model. These methods can be extended later to the superconducting materials. In our model we assume the…
Magnetism in the FeAs stoichiometric compounds and its interplay with superconductivity in vortex states are studied by self-consistently solving the BdG equations based on a two-orbital model with including the on-site interactions between…
The ability to control the magnetic state provides a powerful means to tune the underlying band topology, enabling transitions between distinct electronic phases and the emergence of novel quantum phenomena. In this work, we address the…
In the studies of iron-pnictides, a key question is whether their bad-metal state from which the superconductivity emerges lies in close proximity with a magnetically ordered insulating phase. Recently it was found that at low temperatures,…
With the proposed Hund's rule correlation picture, i.e. the fluctuating Fe local moments with the As-bridged antiferromagnetic superexchange interactions, the exceptional collapsed tetragonal phase and related phase transitions observed in…
We report optical spectroscopic measurements on electron- and hole-doped BaFe2As2. We show that the compounds in the normal state are not simple metals. The optical conductivity spectra contain, in addition to the free carrier response at…
We study magnetic properties of the half-filled Hubbard model on the two-dimensional hexagonal golden-mean tiling. We find that the vertex model of the tiling is bipartite, with a sublattice imbalance of $\sqrt{5}/(6\tau^3)$ (where $\tau$…
The influence of a nearest-neighbor Coulomb repulsion of strength V on the properties of the Ferromagnetic Kondo model is analyzed using computational techniques. The Hamiltonian studied here is defined on a chain using localized S=1/2…
The electronic band structures, density of states plots and magnetic moments of Fe$_{2 }$MnSi, Fe$_{2 }$MnAl, and Co$_{2 }$MnGe are studied by using the first principles calculations. The FM solutions using LSDA without \textit{U} show the…