Related papers: Site selective 5$f$ electronic correlations in $\b…
Density functional calculations are used to investigate the electronic structure of two-dimensional 5d tantalum carbides with honeycomb-like lattice structures. We focus on changes in the low-energy bands near the Fermi level with…
The electronic structures of the actinide elements U, Np, Pu, Am, Cm and Bk are investigated within the self-interaction corrected local spin density approximation. This method allows to describe a dual character of the 5f electrons, some…
In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…
The influence of electronic structure evolution upon pressure on the temperature dependencies of electrical resistivity of pure Np, Pu, Am, and Cm metals have been investigated within coherent potential approximation (CPA) for many-bands…
Based on geometry optimization and magnetic structure investigations within density functional theory, unique uranium nitride fluoride UNF, isoelectronic with UO2, is shown to present peculiar differentiated physical properties. Such…
We explore the possibility that the reported time variation of the fine structure constant $\alpha$ is due to a coupling between electromagnetism and gravitation. This may reconcile the claimed results on $\alpha$ with the upper limit from…
Within the framework of the density functional theory, we calculate the electronic structure of $\alpha$-(BEDT-TTF)$_2$I$_3$ at 8K and room temperature at ambient pressure and with uniaxial strain along the $a$- and $b$-axes. We confirm the…
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…
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…
Low temperature scanning tunneling spectroscopy of HfNiSn shows a V^m(m < 1) zero bias anomaly around the Fermi level. This local density of states with a fractional power law shape is well known to be a consequence of electronic…
As a possible mechanism of the $\gamma-\alpha$ phase transition in pristine cerium a change of the electronic density from a disordered state with symmetry Fm-3m to an ordered state Pa-3 has been proposed. Here we include on-site and inter-…
By combining the local density approximation (LDA) with dynamical mean field theory (DMFT), we report a systematic analysis of the spectral properties of $\delta$-plutonium with varying $5f$ occupancy. The LDA Hamiltonian is extracted from…
In heavy-fermion compounds, f electrons show both itinerant and localized behaviour depending on the external conditions, and the hybridization between localized f electrons and itinerant conduction bands gives rise to their exotic…
We examine the degree of 5f electron localization in URu2Si2 using spin-orbit sum rule analysis of the U N4,5 (4d \to 5f) edge. When compared to {\alpha}-U metal, US, USe, and UTe, which have increasing localization of the 5f states, we…
The paper deals with the U based compound UPt$_2$Si$_2$ (UPS). The material was first treated as a localized 5f-electron system. Later, an opposite opinion of a predominantly itinerant nature of the system was put forward. The most recent…
We have carried out a comparative study of the electronic specific heat and electronic structure of $\alpha$ and $\delta$-plutonium using dynmical mean field theory (DMFT). We use the perturbative T-matrix and fluctuating exchange (T-matrix…
The influence of the interaction between electrons on the Aharonov-Bohm effect is investigated in the framework of the Hubbard model. The repulsion between electrons associated with strong correlation is compared with the case of attraction…
Plutonium-based compounds establish an ideal platform for exploring the interplay between long-standing itinerant-localized 5$f$ states and strongly correlated electronic states. In this paper, we exhaustively investigate the correlated…
The electronic structures of cerium-based ternary 122 compounds Ce$M_{2}$Si$_{2}$, where $M =$ Ru, Rh, Pd, and Ag, are investigated systematically by using the density functional theory in combination with the single-site dynamical…
The relativistic energy-band calculations have been carried out for UFeGa_{5}, UCoGa_{5} and URhGa_{5} under the assumption that 5f-electrons are itinerant. A hybridization between the U 5f state and Ga 4p state occurs in the vicinity of…