Related papers: Breakdown of the Hund's Rule in CuFeAs
We unveil the novel physical origin of the insulating block checkerboard antiferromagnetism in vacancy-ordered K2Fe4Se5. Our first-principles electronic structure analysis reveals its incompatibility with a simple Fermi-surface nesting or…
Periodic and cluster density-functional theory (DFT) calculations, including DFT+U and hybrid functionals, are applied to study magnetostructural correlations in spin-1/2 frustrated chain compounds CuX2: CuCl2, CuBr2, and a fictitious chain…
We investigate the two-orbital Hubbard model, which reproduces the electron and hole Fermi surfaces in the iron pnictide superconductors, in the presence of the Jahn-Teller electron-phonon coupling by using the dynamical mean-field theory.…
Hund's metals are multi-orbital systems with $3d$ or $4d$ electrons exhibiting both itinerant character and local moments, and they feature Kondo-like screenings of local orbital and spin moments, with suppressed coherence temperature…
By connecting Hund's physics with flat band physics, we establish an exact result for studying ferromagnetism in a multiorbital system. We consider a two-layer model consisting of a $p_x$, $p_y$-orbital honeycomb lattice layer and an…
A first-principles investigation of cubic-BaRuO$_3$, by combining density functional theory with dynamical mean-field theory and a hybridization expansion continuous time quantum Monte-Carlo solver, has been carried out. Non-magnetic…
This is an analysis of the itinerant model for antiferromagnetism, in which is included both on-site and inter-site electron correlations. We also consider the band degeneration, which brings into the Hamiltonian the on-site exchange…
New insights into the microscopic origin of itinerant ferromagnetism were recently gained from investigations of electronic lattice models within dynamical mean-field theory (DMFT). In particular, it is now established that even in the…
Effect of rotationally-invariant Hund's rule coupling on a magnetism of multiorbital Hubbard models is studied within a dynamical mean field theory framework. Comparison of static magnetic susceptibilities and local densities of states of…
Since 2008, many new families of iron-based high temperature (high-$T_c$) superconductors have been discovered \cite{Hosono,ChenXH,FeTe,ChenXL}. Unlike all parent compounds of cuprates that share a common antiferromagnetically (AF) ordered…
We discuss the role of electronic correlations in the iron-based superconductor LiFeAs by studying the effects on band structure, mass enhancements, and Fermi surface in the framework of density functional theory combined with dynamical…
The physics of weak itinerant ferromagnets is challenging due to their small magnetic moments and the ambiguous role of local interactions governing their electronic properties, many of which violate Fermi liquid theory. While magnetic…
The electronic and magnetic properties of Ba$_5$AlIr$_2$O$_{11}$ containing Ir-Ir dimers are investigated using the GGA and GGA+SOC calculations. We found that strong suppression of the magnetic moment in this compound recently found in [J.…
We revisit a problem of theoretical description of alpha-iron. By performing LDA+DMFT calculations in the paramagnetic phase we find that Coulomb interaction and, in particular Hund exchange, yields the formation of local moments in e_g…
We show that the combined effects of spin-orbit, monoclinic distortion, and p-d hybridization in tetrahedrally coordinated Fe in LaOFeAs invalidates the naive Hund's rule filling of the Fe d-levels. The two highest occupied levels have one…
Using a slave boson representation of multi-band Hubbard models, we investigate a two-band model relevant to layered perovskites in the vicinity of half-filling. Beside the strong influence of the Hund's rule coupling, we obtain that the…
We show that electron correlations lead to a bad metallic state in chalcogenides FeSe and FeTe despite the intermediate value of the Hubbard repulsion $U$ and Hund's rule coupling $J$. The evolution of the quasi particle weight $Z$ as a…
The magnetic ground state of antiferromagnetically coupled Gd/Fe multilayers and the evolution of in-plane domain walls is modelled with micromagnetics. The twisted state is characterised by a rapid decrease of the interface angle with…
In a Hartree-Fock picture, itinerant ferromagnetism results from a competition between kinetic and exchange energy, with the magnetized state being favored at large interaction strength. In a recent paper \cite{spings} we showed that in…
We examine the possibility that the superconductivity in the newly discovered FeAs materials may be caused by the Coulomb interaction between d-electrons of the iron atoms. We find that when the Hund's rule ferromagnetic interaction is…