Related papers: Site selective 5$f$ electronic correlations in $\b…
Plutonium is a critically important material as the behavior of its 5f-electrons stands midway between the metallic-like itinerant character of the light actinides and localized atomic-core-like character of the heavy actinides. The…
First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…
In heavy-fermion compounds, the dual character of $f$ electrons underlies their rich and often exotic properties like fragile heavy quasipartilces, variety of magnetic orders and unconventional superconductivity. 5$f$-electron actinide…
Systematically studying the crystal, magnetic, and electronic structures of PuGa3 with density functional theory (DFT) reveals the entanglement of the three types of structure. Magnetic structure affects the energy more strongly than…
Electronic correlations and spin-orbit interactions in plutonium create variations in the bonding behavior of each of its allotropes. In $\delta$-Pu, the 5f electrons lie at the tipping point between itinerant and localized behavior which…
The electronic structure of UC$_x$ (x=0.9, 1.0, 1.1, 2.0) was studied by means of x-ray absorption spectroscopy (XAS) at the C $K$ edge and measurements in the high energy resolution fluorescence detection (HERFD) mode at the U $M_4$ and…
The structural, electronic and the bonding properties of the Sn-BEA are investigated by using the periodic density functional theory. Each of the 9 different T-sites in the BEA were substituted by the Sn atom and all the 9 geometries were…
The structural properties of the uranium-encapsulated nano-cage U@Au14 are predicted using density functional theory. The presence of the uranium atom makes the Au14 structure more stable than the empty Au14-cage, with a triplet ground…
High-energy-resolution core-level and valence-band photoelectron spectroscopic studies were performed for the heavy Fermion uranium compounds UGe2, UCoGe, URhGe, URu2Si2, UNi2Al3, UPd2Al3, and UPt3 as well as typical localized and itinerant…
We have investigated the electronic states of the uranium monochalcogenide US, which is a typical ferromagnetic uranium compound, using soft x-ray photoemission spectroscopy (SX-PES). In early ultraviolet photoemission spectroscopy studies,…
The {\em around-mean-field} LSDA+U correlated band theory is applied to investigate the electronic and magnetic structure of $fcc$-Pu-Am alloys. Despite a lattice expansion caused by the Am atoms, neither tendency to 5$f$ localization nor…
Cerium, in which the 4$f$ valence electrons live at the brink between localized and itinerant characters, exhibits varying crystal structures and therefore anomalous physical properties with respect to temperature and pressure.…
Recent calculations, concerning the magnetism of uranium in the U/Fe multilayer system have described the spatial dependence of the 5f polarization that might be expected. We have used the x-ray resonant magnetic reflectivity technique to…
The electronic structure of Samarium (Sm) was calculated using the density functional theory combined with the single-site dynamical mean-field theory. In this work, we investigated the electronic properties of {\alpha}, \b{eta} and…
We systematically investigate the electronic structures of americium (Am), curium (Cm), berkelium (Bk), and californium (Cf) in both the ambient-pressure double hexagonal close-packed (dhcp) and high-pressure face-centered cubic (fcc)…
Electronic correlations associated with incipient magnetism have long been recognized as an important factor in stabilizing the largest atomic volume $\delta$ phase of plutonium, yet their strength compared to those in the rare earths and…
We present results for the electronic structure of alpha uranium using a recently developed quasiparticle self-consistent GW method (QSGW). This is the first time that the f-orbital electron-electron interactions in an actinide has been…
We interpret the optical spectra of $\alpha$-(BEDT-TTF)$_2M$Hg(SCN)$_4$ (M=NH$_4$ and Rb) in terms of a 1/4 filled metallic system close to charge ordering and show that in the conductivity spectra of these compounds a fraction of the…
We investigate low-temperature electronic states of the series of organic conductors $\beta^{\prime\prime}$-(BEDT-TTF)$_4$[(H$_3$O)M(C$_2$O$_4$)$_3$]G, where BEDT-TTF is bis(ethylenedithio)tetrathiafulvalene, and M and G represent trivalent…
We have investigated the interplay between magnetic and structural degrees of freedom in elemental Mn. The equilibrium volume is shown to depend critically on the magnetic interactions between the Mn atoms. While the standard…