Related papers: Site selective 5$f$ electronic correlations in $\b…
The intricate interplay between itinerant-localized 5f states and strongly correlated electronic states have been systematically investigated in isostructural actinide compounds AnSn3 (An=U, Np, Pu) by using a combination of the density…
We study electronic properties as a function of the six types of local environments found in the octagonal tiling. The density of states has six characteristic forms, although the detailed structure differs from site to site since no two…
Correlated band theory implemented as a combination of density functional theory with exact diagonalization [DFT+U(ED)] of the Anderson impurity term with Coulomb repulsion $U$ in the open 14-orbital $5f$ shell is applied to UTe$_2$. The…
Based on crystal chemistry rationale and calculations within the density functional theory DFT, the U:B system is complemented with additional binary compounds UB3, U2B6, and UB6 possessing two-dimensional 2D and 3D boron substructures.…
Including on-site electronic interactions described by the multi-orbital Hubbard model we study the correlation effects in the electronic structure of bulk palladium. We use a combined density functional and dynamical mean field theory,…
A systematic density functional theory (DFT)+U study is conducted to investigate the electron correlation and spin-orbit coupling (SOC) effects in US3 and USe3. Our calculations reveal that inclusion of the U term is essential to get energy…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
A procedure for quantifying the U $5f$ electrons' covalence and degree of localization in U intermetallic compounds is presented. To this end, bulk sensitive hard and soft x-ray photoelectron spectroscopy were utilized in combination with…
The microscopic nature of the hidden order state in URu2Si2 is dependent on the low-energy configurations of the uranium ions, and there is currently no consensus on whether it is predominantly 5f^2 or 5f^3. Here we show that measurement of…
We report nonresonant inelastic x-ray scattering from the semi-core 5d levels of several actinide compounds. Dipole-forbidden, high-multipole features form a rich bound-state spectrum dependent on valence electron configuration and…
Uranium compounds can manifest a wide range of fascinating many-body phenomena, and are often thought to be poised at a crossover between localized and itinerant regimes for 5f electrons. The antiferromagnetic dipnictide USb2 has been of…
The effective on-site Coulomb interaction (Hubbard $U$) between 5$f$ electrons in actinide metals (Th-Cf) is calculated with the framework of density-functional theory (DFT) using linear response approach. The $U$ values seldom rely on the…
Actinide elements produce a plethora of interesting physical behaviors due to the 5f states. This review compiles and analyzes progress in understanding of the electronic and magnetic structure of the 5f states in actinide metals.…
We study the effect of intra-atomic correlations on anisotropies of hopping of 5f electrons. It is shown that they may considerably enhance these anisotropies to the extend that electrons in some of the 5f orbitals remain localized. This…
Electronic structure and electron correlations of the Hubbard model on the Beta-Mn lattice have been investigated on the basis of the momentum dependent local ansatz wavefunction method. It is found that the electrons on the Beta-Mn lattice…
By LDA+U method with spin-orbit coupling (LDA+U+SO) the magnetic state and electronic structure have been investigated for plutonium in \delta and \alpha phases and for Pu compounds: PuN, PuCoGa5, PuRh2, PuSi2, PuTe, and PuSb. For metallic…
We report electronic band structure calculations for Sr$_{4}$Ru$_{3}$O$_{10}$ that displays both ferromagnetic and metamagnetic behavior. The density functional calculations find the ground state to be ferromagnetic in agreement with the…
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…
Ab-initio relativistic dynamical mean-field theory is applied to resolve the long-standing controversy between theory and experiment in the "simple" face-centered cubic phase of plutonium called delta-Pu. In agreement with experiment,…
We report on results of the first realistic electronic structure calculations of the Pu-based PuCoGa5 superconductor based on the dynamical mean field theory. We find that dynamical correlations due to the local Coulomb interaction between…