Related papers: Energetics and Electronic Structure of Plutonium
A single atomic layer of black phosphorus, phosphorene, was experimentally realized in 2014. It has a puckered honeycomb lattice structure and a semiconducting electronic structure. In the first part of this paper, we use a simple LCAO…
Quasicrystals possess long-range order but lack the translational symmetry of crystalline solids. In solid state physics, periodicity is one of the fundamental properties that prescribes the electronic band structure in crystals. In the…
X-ray diffraction studies on a Pb(Zn$_{1/3}$Nb$_{2/3}$)O$_3$ (PZN) single crystal sample show the presence of two different structures. An outer-layer exists in the outer most $\sim$ 10 to 50~$\mu$m of the crystal, and undergoes a…
The electronic structure of the nitrogenase metal cofactors is central to nitrogen fixation. However, the P-cluster and iron molybdenum cofactor, each containing eight irons, have resisted detailed characterization of their electronic…
Recent high pressure work has suggested that elemental barium forms a high pressure self-hosting structure (Ba IV) involving two `types' of barium atom. Uniquely among reported elemental structures it cannot be described by a single…
In this short note, we present some work on investigating electron temperatures and potentials in steady or unsteady dilute plasma flows. The analysis is based on the detailed fluid model for electrons. Ionization, normalized electron…
Strongly correlated electron systems host a variety of poorly understood correlations in their high temperature normal state. Unlike ordered phases defined by order parameters, these normal state phases are often defined through…
`Strange' metals that do not follow the predictions of Fermi liquid theory are prevalent in materials that feature superconductivity arising from electron interactions. In recent years, it has been hypothesized that spatial randomness in…
Phase diagrams play a primary role in the understanding of materials properties. For iron-based superconductors (Fe-SC), the correct definition of their phase diagrams is crucial because of the close interplay between their…
Amongst the iron-based superconductors, LiFeAs is unrivalled in the simplicity of its crystal structure and phase diagram. However, our understanding of this canonical compound suffers from conflict between mutually incompatible…
Lanthanum (La), the first member of the rare-earth elements, recently aroused strong interest due to its unique superhydride with superconducting properties. Although there is much theoretical and experimental work about phase transitions…
Energy levels, magnetic dipole, and electric quadrupole hyperfine structure of the superheavy element rutherfordium (Rf, $Z$=104) and its first three ions are calculated using a combination of the configuration interaction, coupled-cluster…
Infrared spectroscopy has emerged as a premier experimental technique to probe enigmatic effects arising from strong correlations in solids. Here we report on recent advances in this area focusing on common patterns in correlated electron…
Electronic correlation is a complex many-body effect and the correlation energy depends on the specific electronic structure and spatial distribution of electrons in each atom and molecule. Although the total correlation energy in an atom…
A critical study of the wave mechanics of a particle trapped in a 1-D box having infinite potential walls and small flexibility in its size reveals its several important and hither to unknown aspects which could be relevant for better…
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…
The phase diagram of a system constituted of neutrons and $\Lambda$-hyperons in thermal equilibrium is evaluated in the mean-field approximation. It is shown that this simple system exhibits a complex phase diagram with first and second…
We describe the wartime challenges associated with the rapid developments in plutonium chemistry and metallurgy that were necessary to produce the core of the Trinity Device. Beginning with microgram quantities of plutonium metal late in…
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…
Ba(Fe$_{1/2}$Nb$_{1/2}$)O$_3$ (BFN) ceramics are considered to be promising for technological applications owing to their high dielectric constant over a wide range of temperatures. However, there exists considerable discrepancy over the…