Related papers: Site selective 5$f$ electronic correlations in $\b…
We present resonant x-ray emission spectroscopic (RXES) data from the uranium intermetallics UPd$_3$, USb, USn$_3$ and URu$_2$Si$_2$, at the U $M_{4,5}$ edges and compare the data to those from the well-localized $5f^2$ semiconductor…
A combination of the density functional theory and the single-site dynamical mean-field theory is employed to study the pressure dependence of electronic structure for cubic phase californium. We predict that its 5$f$ electrons could…
Since the preliminary work of Anisimov and co-workers, the Hubbard corrected DFT+$U$ functional has been used for predicting properties of correlated materials by applying on-site effective Coulomb interactions to specific orbitals.…
An investigation of U2Ti, a potentially safe and heavy metal-based storage material for radioactive tritium for fusion reactor, has been performed using pseudopotential density functional theory. The analysis of the elastic constants and…
Neutrinoless $\beta\beta$ decay nuclear matrix elements calculated with the shell model and energy-density functional theory typically disagree by more than a factor of two in the standard scenario of light-neutrino exchange. In contrast,…
We demonstrate that a theoretical framework fully incorporating intra-atomic correlations and multiplet structure of the localized 4f states is required in order to capture the essential physics of rare-earth semiconductors and semimetals.…
Electronic structure of bcc Np, fcc Pu, Am, and Cm pure metals under pressure has been investigated employing the LDA+U method with spin-orbit coupling (LDA+U+SO). Magnetic state of the actinide ions was analyzed in both LS and jj coupling…
Hybrid density functionals, which replaces a fraction of density functional theory (DFT) exchange with exact Hartree-Fock (HF) exchange, have been used to study the structural, magnetic, and electronic properties of delta-Plutonium. The…
Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…
The 6He nucleus is an ideal candidate to study the weak interaction. To this end we have built a high-intensity source of 6He delivering ~10^10 atoms/s to experiments. Taking full advantage of that available intensity we have performed a…
We apply a three-dimensional (3D) implementation of the time-dependent restricted-active-space self-consistent-field (TD-RASSCF) method to investigate effects of electron correlation in the ground state of Be as well as in its…
The organic salt $\alpha$-(BEDT-TTF)$_2$I$_3$ is considered a model system for metal-insulator transition due to electronic charge ordering at $T_{\rm CO}=135$~K. The optical properties obtained from polarized reflection measurements above…
Electron-correlation effects on cohesive energy, lattice constant and bulk compressibility of rutile are calculated using an ab-initio scheme. A competition between the two groups of partially covalent Ti-O bonds is the reason that the…
In this study, we investigate effects of boron substitution on the structural and electronic properties of small tungsten clusters using density functional theory (DFT). We construct a series of tungsten boride clusters by replacing…
Electronic structure calculations of the Verwey ground state of magnetite, Fe3O4, using density functional theory with treatment of on-site Coulomb interactions (DFT+U scheme) are reported. These calculations use the recently-published…
In this chapter the strength of electronic correlations in the normal phase of Fe-superconductors is discussed. It will be shown that the agreement between a wealth of experiments and DFT+DMFT or similar approaches supports a scenario in…
Electronic correlations are crucial to the low energy physics of metallic systems with localized $d$ and $f$ states; however, their effect on band insulators and semiconductors is typically negligible. Here, we measure the electronic…
The electronic structure of plutonium metal and its compounds pose a grand challenge for a fundamental understanding of the Pu-5$f$ electron character. For 30 years the plutonium chalcogenides have been especially challenging, and multiple…
The ground-state properties of C$_{20}$ fullerene clusters are determined in the framework of the Hubbard model by using lattice density-functional theory (LDFT) and scaling approximations to the interaction-energy functional. Results are…
We develop a new implementation of the Gutzwiller approximation (GA) and interface it with the local density approximation (LDA). This formulation enables us to study complex $4f$ and $5f$ systems. We perform calculations of praseodymium…