Related papers: Correlation effects in electronic structure of PuC…
Effects of electron correlation on the Fermi surface is investigated for the two-dimensional Hubbard model by the quantum Monte Carlo method. At first, an infinitesimal doping from the half filling is focused on and the momentum dependent…
An understanding of the phase diagram of elemental plutonium (Pu) must include both the effects of the strong directional bonding and the high density of states of the Pu 5f electrons, as well as how that bonding weakens under the influence…
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…
The electronic structure of Na$_x$CoO$_2$ revealed by recent photoemission experiments shows important deviations from band theory predictions. The six small Fermi surface pockets predicted by LDA calculations have not been observed as the…
Being motivated by recent experimental studies, we investigate magnetic structures of the Mo pyrochlores $A_2$Mo$_2$O$_7$ ($A$= Y, Nd, and Gd) and their impact on the electronic properties. The latter are closely related with the behavior…
An extended around mean field (AMF) functional for less localized $p$ electrons is developed to quantify the influence of electronic correlations in $\alpha$-Ga. Both the local density approximation (LDA) and generalized gradient…
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)…
A heavy-fermion paramagnet UTe$_2$ has been a strong candidate for a spin-triplet superconductor. Experiments on UTe$_2$ under pressure have been vigorously conducted, and rich phase diagrams have been suggested. Multiple superconducting…
The effect of electron correlation (EC) on the electronic structure in MgB$_2$, AlB$_2$ and ZrB$_2$, is studied by examining the partial density of states (PDOS) of B-2$p\sigma$ and $p\pi$ orbitals using the polarization dependence of x-ray…
We study the role of electron correlations in the presumed type II Weyl semimetallic candidate $\gamma$-MoTe$_2$ by employing density functional theory (DFT) where the on-site Coulomb repulsion (Hubbard U) for the Mo 4$d$ states is included…
In this paper, we investigate how nonlocal correlations affect, selectively, the physics of correlated electrons over different energy scales, from the Fermi level to the band-edges. This goal is achieved by applying a diagrammatic…
In this study, we explore the impact of short-range antiferromagnetic correlations on the charge density wave (CDW) phase in strongly correlated electron systems exhibiting the pseudogap phenomenon. Our investigation employs a n-pole…
The electronic structure of the Cr(001) surface with its sharp resonance at the Fermi level is a subject of controversial debate of many experimental and theoretical works. To date, it is unclear whether the origin of this resonance is an…
Band structure of metallic sodium cobaltate Na$_x$CoO$_2$ ($x$=0.33, 0.48, 0.61 0.72) has been investigated by local density approximation+Hubbard $U$ (LDA+$U$) method and within Gutzwiller approximation for the Co-$t_{2g}$ manifold.…
Utilizing a combination of dynamical mean field theory and density functional theory (DMFT/DFT), it has been theoretically proposed that PuB$_6$ is a strongly correlated topological insulator characterized by nontrivial $\mathbf{Z}_{2}$…
Kagome metals offer a unique platform for investigating robust electron-correlation effects because of their lattice geometry, flat bands and multi-orbital nature. In the cases with active flat bands, recent theoretical studies have pointed…
We have studied the effect of dynamical correlations on the electronic structure of single Co adatoms on graphene monolayers with a recently developed novel method for nanoscopic materials that combines density functional calculations with…
The effects of a long range electronic potential on a one dimensional chain of spinless fermions are investigated by numerical techniques (Exact Diagonalisation of rings with up to 30 sites complemented by finite size analysis) and analytic…
Using the merger of local density approximation and dynamical mean field theory, we show how electronic correlations increase the thermopower of Na$_{0.7}$CoO$_2$ by 200%. The newly revealed mechanism is an asymmetric shift of (quasi)…
Over the last years, superconductivity has been discovered in several families of iron-based compounds. Despite intense research, even basic electronic properties of these materials, such as Fermi surfaces, effective electron masses, or…