Related papers: Breakdown of the Hund's Rule in CuFeAs

Following the recent claimed obsevation of Nagaoka ferromagnetism in finite size quantum dot plaquettes, a general theoretical analysis is warranted in order to ascertain in rather generic terms which arrangements of a small number of…

Here, by conducting a systematic $^{89}$Y NMR study, we explore the nature of the magnetic ground state in a newly discovered iron-based superconductor YFe$_2$Ge$_2$. An incoherent-to-coherent crossover due to the Hund's coupling induced…

In this chapter the strength of electronic correlations in the normal phase of Fe-superconductors is discussed. It will be shown that the agreement between a wealth of experiments and DFT+DMFT or similar approaches supports a scenario in…

We review here some universal aspects of the physics of two-electron molecular transistors in the absence of strong spin-orbit effects. Several recent quantum dots experiments have shown that an electrostatic backgate could be used to…

The unrestricted Pople-Nesbet approach for real atoms is adapted to quantum dots, the man-made artificial atoms, under applied magnetic field. Gaussian basis sets are used instead of the exact single-particle orbitals in the construction of…

The ground-state properties of iron-group transition metals from Sc to Cu have been investigated on the basis of the first-principles momentum dependent local ansatz (MLA) theory. Correlation energy gain is found to show large values for Mn…

The theoretical understanding of the nematic state of iron-based superconductors and especially of FeSe is still a puzzling problem. Although a number of experiments calls for a prominent role of local correlations and place iron…

We study a two-orbital spin model to describe (pi,0) stripe antiferromagnetism in the iron pnictides. The "double-spin" model has an on-site Hunds's coupling and inter-site interactions extending to second neighbors (inter- and…

In the multiband systems, Hund's coupling ($J$) plays a significant role in the spin and charge excitations. We study the dependence of electronic anisotropy on $J$ in terms of Drude-weight along different directions as well as the orbital…

We study the quantum many-body ground states of electrons on the half-filled honeycomb lattice with short- and long-ranged density-density interactions as a model for graphene. To this end, we employ the recently developed truncated-unity…

We analyze multi-orbital Hubbard models describing Hund's metals, focusing on the ubiquitous occurrence of a charge instability, signalled by a divergent/negative electronic compressibility, in a range of doping from the half-filled Mott…

First principles constrained density functional theory scheme in Wannier functions formalism has been used to calculate Coulomb repulsion U and Hund's exchange J parameters for iron 3d electrons in LaFeAsO. Results strongly depend on the…

The magnetic ground states of $R_2$Ru$_2$O$_7$ and $A_2$Ru$_2$O$_7$ with $R=$ Pr, Gd, Ho, and Er, as well as $A=$ Ca, Cd are predicted devising a combination of the cluster-multipole (CMP) theory and spin-density-functional theory (SDFT).…

Uranium 5f electrons often yield heavy-fermion behavior via Kondo screening. However, the pronounced bad-metallic transport of uranium mononitride (UN) defies an incoherent Kondo explanation. Using density-functional theory combined with…

We study non-equilibrium current fluctuations through a quantum dot, which includes a ferromagnetic Hund's rule coupling $J$, in the low-energy Fermi liquid regime using the renormalized perturbation theory. The resulting cumulant for the…

An orbitally degenerate two-band Hubbard model is analyzed with inclusion of the Hund's rule induced spin-triplet paired states and their coexistence with magnetic ordering. The so-called statistically consistent Gutzwiller approximation…

LDA+DMFT (Local Density Approximation combined with Dynamical Mean-Field Theory) computation scheme has been used to calculate spectral properties of LaFeAsO -- the parent compound for new high-T$_c$ iron oxypnictides. Coulomb repulsion $U$…

We study numerically the one-dimensional Kondo and Hund lattices consisting of localized spins interacting antiferro or ferromagnetically with the itinerant electrons, respectively. Using the Density Matrix Renormalization Group we find,…

We introduce Gutzwiller wave functions for multi-band models with general on-site Coulomb interactions. As these wave functions employ correlators for the exact atomic eigenstates they are exact both in the non-interacting and in the atomic…

Iron chalcogenides display a rich variety of electronic orders in their phase diagram. A particularly enigmatic case is FeTe, a metal which possesses co-existing hole and electron Fermi surfaces as in the iron pnictides but has a distinct…