Related papers: Electronic structure and magnetism in UGa2: DFT+DM…
UCd$_{11}$ is an antiferromagnetic uranium intermetallic compound ($T_{\rm N}$ = 5.3K) with enhanced electron mass and uranium-uranium spacings nearly twice the Hill limit, suggesting a weakly hybridized 5$f$ electronic character. Various…
Ab initio calculation of the electronic properties of materials is a major challenge for solid state theory. Whereas the experience of forty years has proven density functional theory (DFT) in a suitable, e.g. local approximation (LDA) to…
The electronic structures of the ferromagnetic superconductors $\mathrm{UGe}_2$ and $\mathrm{UCoGe}$ in the paramagnetic phase were studied by angle-resolved photoelectron spectroscopy using soft X-rays ($h\nu =400-500$). The quasi-particle…
The local-density approximation combined with the dynamical mean-field theory (LDA+DMFT) is applied to the paramagnetic phase of light actinide dioxides: UO2, NpO2, and PuO2. The calculated band gaps and the valence-band electronic…
In Uranium-based heavy fermion system, the 5f electrons display an intermediate character between partial localization and partial itinerancy, which makes the Kondo problem more complicated. Here we use scanning tunneling…
The electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT+HIA and DFT+ED). The influence of the electron…
We studied the electronic structure of $\beta$-uranium, which has five non-equivalent atomic sites in its unit cell, by means of the density functional theory plus Hubbard-$U$ correction. We found that the 5$f$ electronic correlations in…
Based on experimental crystallographic data, electronic structure of UGe$_2$ have been calculated and compared with our results of X-ray photoelectron spectroscopy (XPS) measurements. We employed two different advanced full potential (FP)…
Detailed analysis of the magnetic properties of the Hubbard model within dynamical mean-field theory (DMFT) is presented. Using a RPA-like decoupling of two-particle propagators we derive a universal form for susceptibilities, which…
These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
A novel approach to investigation of correlation effects in the electronic structure of magnetic crystals which takes into account a frequency dependence of the self energy (so called ``LDA++ approach'') is developed. The fluctuation…
Several new aspects of the subtle interplay between electronic correlations and disorder are reviewed. First, the dynamical mean-field theory (DMFT)together with the geometrically averaged ("typical") local density of states is employed to…
The LDA+DMFT approach merges conventional band structure theory in the local density approximation (LDA) with a state-of-the-art many-body technique, the dynamical mean-field theory (DMFT). This new computational scheme has recently become…
The duality between localized and itinerant nature of magnetism in $5\textit{f}$ electron systems has been a longstanding puzzle. Here, we report inelastic neutron scattering measurements, which reveal both local and itinerant aspects of…
The electronic structure and magnetic properties of a single Fe adatom on a CuN surface have been studied using density functional theory in the local spin density approximation (LSDA), the LSDA+U approach and the local density…
The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing the augmented plane wave plus local orbital (APW+lo) method. We investigated the…
We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…
LDA+DMFT method in the framework of the iterative perturbation theory (IPT) with full LDA Hamiltonian without mapping onto the effective Wannier orbitals. We then apply this LDA+DMFT method to ferromagnetic bcc-Fe and fcc-Ni as a test of…
We perform a theoretical study of the electronic structure and magnetic properties of the prototypical magnetic MAX-phase Mn$_2$GaC with the main focus given to the origin of magnetic interactions in this system. Using the density…