Related papers: Orbital selective local moment formation in iron: …
Applying the local density approximation (LDA) and dynamical mean field theory (DMFT) to paramagnetic $\alpha $-iron, we revisit a problem of theoretical description of its magnetic properties. The analysis of local magnetic susceptibility…
Applying the local density and dynamical mean field approximations to paramagnetic \gamma-iron we revisit the problem of theoretical description of magnetic properties in a wide temperature range. We show that contrary to \alpha-iron, the…
We study formation and screening of local magnetic moments in the two-band Hubbard model in the presence of Hund exchange interaction using dynamic mean field theory approach. The characteristic temperatures of the formation, beginning and…
We study the local moment formation and the Kondo effect at single-atom vacancies in Graphene. We develop a model accounting for the vacancy reconstruction as well as non-planarity effects induced by strain and/or temperature. Thus, we find…
We study local moment formation in the presence of superconducting correlations among the f-electrons in the periodic Anderson model. Local moments form if the Coulomb interaction U>U_cr. We find that U_cr is considerably stronger in the…
The correlated motion of electrons in multi-orbital metallic ferromagnets is investigated in terms of a realistic Hubbard model with {\cal N}-fold orbital degeneracy and arbitrary intra- and inter-orbital Coulomb interactions U and J using…
In the stoichiometric Fe-pnictides the same d-electrons form the local moments and participate in the metallic conductivity. In the manuscript the emergence of the magnetic moments on the Fe-sites, their interaction with the itinerant…
The state-of-the-art theoretical description of magnetic materials relies on solving effective Heisenberg spin problems or their generalizations to relativistic or multi-spin-interaction cases that explicitly assume the presence of local…
We analyze the momentum- and temperature dependences of the magnetic susceptibilities and magnetic exchange interaction in paramagnetic bcc iron by a combination of density functional theory and dynamical mean-field theory (DFT+DMFT). By…
We present a new ab initio method for calculating effective onsite Coulomb interactions of itinerant and strongly correlated electron systems. The method is based on constrained local density functional theory formulated in terms of…
We present a rotationally invariant Hirsch-Fye quantum Monte Carlo algorithm in which the spin rotational invariance of Hund's exchange is approximated by averaging over all possible directions of the spin quantization axis. We employ this…
We study the influence of Coulomb correlations on spectral and magnetic properties of fcc cobalt using a combination of density functional theory and dynamical mean-field theory. The computed uniform and local magnetic susceptibilities obey…
The effective on-site Coulomb interaction (Hubbard $U$) between localized \textit{d} electrons in 3\textit{d}, 4\textit{d}, and 5\textit{d} transition metals is calculated employing a new parameter-free realization of the constrained…
With a treatment of the 4$f$ states of EuB$_6$ based on LDA+U method, the mixing of Eu $f$ states with B $p$ states around the X point of the Brillouin zone is shown to have unexpected consequences for the effective exchange interactions.…
Correlation effects play an important role in the electronic structure of half-metallic (HM) magnets. In particular, they give rise to non-quasiparticle states above (or below) the Fermi energy at finite temperatures that reduce the spin…
Employing first-principles electronic structure calculations in conjunction with the frozen-magnon method we study the effective exchange interactions and spin waves in local moment ferromagnets. As prototypes we have chosen three…
We characterize the low-energy physics of the two-orbital Hubbard model in the orbital-selective Mott phase, in which one band is metallic and the other insulating. Using dynamical mean-field theory with the numerical renormalization group…
Quantum orbital selective Mott (OSM) transitions are investigated within dynamical mean-field theory based on a two-orbital Hubbard model with different bandwidth at half filling. We find two distinct OSM phases both showing coexistence of…
We derive here a stability condition for a local moment in the presence of an interacting sea of conduction electrons. The conduction electrons are modeled as a Luttinger liquid in which chirality and spin are coupled. We show that an…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…