Related papers: Energetics and Electronic Structure of Plutonium
The thermodynamical properties of the main phases of metallic polonium are examined using Density Functional Theory. The exceptional nature of the solid-solid phase transition of $\alpha$ to $\beta$ Po is underlined: it induces a lowering…
Bulk electrochemical phase transitions (EPTs) are the cornerstone of most modern electro-chemical technologies, underlying many energy storage and electrocatalytic systems. Nonetheless, the fundamental mechanisms governing EPTs in…
In mesoscopic and nanoscale systems at low temperatures, charge carriers are typically not in thermal equilibrium with the surrounding lattice. The resulting, non-equilibrium dynamics of electrons has only begun to be explored.…
Logical proofs and definitions are developed to establish (i) the energy-level spacings, \xi for each chemical element (from the periodic table of chemical elements) can be converted to the ionization energies, (ii) both \xi and the…
We present a systematic investigation of the crystal and electronic structure and the magnetic properties above and below the metal-insulator transition of ball-milled VO$_2$ nanoparticles and VO$_2$ microparticles. For this research, we…
High pressure synthesis of rhenium nitride pernitride ReN$_2$ with crystal structure unusual for transition metal dinitrides and high values of hardness and bulk modulus attracted significant attention to this system. We investigate the…
We review the progress in atomic structure theory with a focus on superheavy elements and the aim to predict their ground state configuration and element's placement in the periodic table. To understand the electronic structure and…
The electronic structure of the anomalous $\delta$-phase of Pu is analyzed by a general and exact reformulation of the exchange energy of the $f$-shell. It is found that the dominating contribution to the exchange energy is a polarization…
The structure, dynamics and stability of Fe-Pt nanoparticles have been investigated using DFT-based techniques: total energy calculations and DFT molecular dynamics. The investigated systems included multi-shell and disordered nanoparticles…
Plutonium metal exhibits an anomalously large softening of its bulk modulus at elevated temperatures that is made all the more extraordinary by the finding that it occurs irrespective of whether the thermal expansion coefficient is…
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…
Controlled excitation of materials can transiently induce changed or novel properties with many fundamental and technological implications. Especially, the concept of Floquet engineering, manipulation of the electronic structure via…
The structural parameters of $\epsilon$-FeGe have been determined at ambient conditions using single crystal refinement. Powder diffraction have been carried out to determine structural properties and compressibility for pressures up to 30…
Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…
PuCoGa5 has attracted significant attention due to its record-breaking superconducting transition temperature Tc=18.5 K among known f-electron superconductors. Here we systematically investigated the evolution of correlated electronic…
In the unconventional f-electron-associated charge order phase of filled skutterudite PrRu4P12, the low-temperature behaviors of the triplet crystalline-electric-field ground state of Pr ions have been studied by specific heat and…
The properties of Pt-based materials can be intriguing due to the importance of spin-orbit coupling for Pt. Herein, we report four new phases with formulas M3Pt23Ge11 (M = Ca, Sr, Ba and Eu), which adopt the same structure type as…
Strongly interacting electrons in a topologically non trivial band may form exotic phases of matter. An especially intriguing example of which is the fractional quantum anomalous Hall phase, recently discovered in twisted transition metal…
Topological quantum materials coupled with magnetism can provide a platform for realizing rich exotic physical phenomena, including quantum anomalous Hall effect, axion electrodynamics and Majorana fermions. However, these unusual effects…
Polonium is the only element to crystallise into a simple cubic structure at ambient conditions. Moreover, at high temperatures it undergoes a structural phase transition into a less symmetric trigonal configuration. It has long been…