Related papers: Energetics and Electronic Structure of Plutonium
Abundant evidence has shown the emergence of exotic chemical phenomena under pressure, including the formation of unexpected compounds and strange crystal structures. In many cases, there is no convincing explanation for these phenomena and…
It is shown that a structural transition in a metal is associated with the opening of the energy pseudogap in the electronic spectrum in a low-temperature phase below the transition temperature. A relation between the magnitude of the…
The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal-organic frameworks this quantity is hitherto unknown. We present a general…
In a material, the existence and coexistence of phases with very different magnetic and electronic properties is both unusual and surprising. Manganites in particular capture the imagination because they demonstrate a complexity that belies…
The structural, magnetic, and thermodynamic properties of a new plutonium based compound, Pu2Pt3Si5, are reported. Single crystals produced by a Sn-flux technique have been analyzed showing a ferromagnetic behavior at 58 K. Pu2Pt3Si5…
GICs doped with elements containing d and f orbitals have been studied rarely. We control the distribution and density of intercalated actinide metals (Th, U and Pu), and consider the effect of changing the distance of two adjacent carbon…
The nanoscience field often produces results more mystifying than any other discipline. It has been argued that changes in the plutonium dioxide (PuO2) particle size from bulk to nano can have a drastic effect on PuO2 properties. Here we…
Some of the most remarkable phenomena---and greatest theoretical challenges---in condensed matter physics arise when $d$ or $f$ electrons are neither fully localized around their host nuclei, nor fully itinerant. This localized/itinerant…
The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…
We have calculated the electronic structure of V2O3 associated with the V3+ ions taking into account strong on-site electron correlations and the spin-orbit coupling. Closely lying 9 states of the subterm 3T1g are a physical reason for…
Using ab initio calculations, unexpected structural instability was recently found in the ground state of the U$_2$Mo compound. Instead of the unstable $I4/mmm$ structure, in this work the $P6/mmm$ ($\# 191$) space group, usually called…
We have measured the heat capacities of $\delta-$Pu$_{0.95}$Al$_{0.05}$ and $\alpha-$Pu over the temperature range 2-303 K. The availability of data below 10 K plus an estimate of the phonon contribution to the heat capacity based on recent…
Elemental calcium (Ca), a simple metal at ambient conditions, has attracted huge interest because of its unusual high-pressure behavior in structural, electrical, and melting properties whose origin remain unsolved. Here, using a…
We predict that plutonium hexaboride (PuB6) is a strongly correlated topological insulator, with Pu in an intermediate valence state of Pu^2.7+ . Within the combination of dynamical mean field theory and density functional theory, we show…
Since its discovery a decade ago, "polar metallic phase" has ignited significant research interest, as it further functionalizes the switchable electric polarization of materials with additional transport capability, granting them great…
We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory.…
The energy levels of the muonium ($\mu^+ e^-$) atom, which consists of two ''point-like'' leptonic particles, can be calculated to very high accuracy in the framework of bound state Quantum Electrodynamics (QED), since there are no…
Actinide elements, such as uranium and plutonium, and their compounds are best known as nuclear materials. When engineering optimal fuel materials for nuclear power, important thermophysical properties to be considered are melting point and…
Recent experimental results on two hcp phases of barium under high pressure show interesting variation of the lattice parameters. They are here interpreted in terms of electronic structure calculation by using the LMTO method and…
Quantum fluctuations and related phase transitions are of current interest from the viewpoint of fundamental physics and technological applications. Quantum phase implies a region where the quantum fluctuations of energy scale $\hbar\omega$…