Related papers: Thermal electronic excitations in liquid metals
Previously, it was predicted that the parity-violating energy difference (PVED) between enantiomers and the molecular electron chirality (MEC), which is the integrated value of the electron chirality density over the entire molecule are…
The interfaces between metal electrodes and liquid electrolytes are prototypical in electrochemistry. That is why it is crucial to have a molecular and dynamical understating of such interfaces for both electrical properties and chemical…
The quantum excitations in glasses have long presented a set of puzzles for condensed matter physicists. A common view is that they are largely disordered analogs of elementary excitations in crystals, supplemented by two level systems…
Crystal Calorimetry is widely used in high energy physics because of its precision. Recent development in crystal technology identified two key issues to reach and maintain crystal precision: light response uniformity and calibration in…
Impact processes of nanoclusters subject to thermal fluctuations are investigated, theoretically. In the former half of the paper, we discuss the basis of quasi-static theory. In the latter part, we carry out the molecular dynamics…
Using very long molecular dynamics simulation runs, temperature protocols spanning up to five orders of magnitude in time-scales are performed to investigate thermally activated structural relaxation in a model amorphous solid. The…
Laser irradiation of materials is most commonly modeled with the two-temperature model (TTM), or its combination with molecular dynamics, TTM-MD. For such modeling, the electronic transport coefficients are required. Here, we calculate the…
The temperature dependence of the number density of elementary excitations in a semiconductor with account for the temperature dependence of the band gap is obtained. A local lattice distortion within a crystalline domain is discussed.
Imaging techniques are essential tools for inquiring a number of properties from different materials. Liquid crystals are often investigated via optical and image processing methods. In spite of that, considerably less attention has been…
Utilising previous work by the authors on the spin-coupled rotational cross-sections for electron-CN collisions, data for the associated rate coefficients is presented. Data on rotational, fine-structure and hyperfine-structure transition…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
We propose a non-perturbative $ab$ $initio$ approach to calculate the electrical conductivity of a liquid metal. Our approach is based on the Kubo formula and the theory of electron-phonon coupling (EPC), and unlike the conventional…
HII region heavy-element abundances throughout the Galactic disk provide important constraints to theories of the formation and evolution of the Milky Way. In LTE, radio recombination line (RRL) and free-free continuum emission are accurate…
We study the electronic properties (density of states, conductivity and thermopower) of some nearly--free--electron systems: the liquid alkali metals and two liquid alloys, Li-Na and Na-K. The study has been performed within the…
{\bf R}-matrix calculations combined with the adiabatic nuclei approximation are used to compute electron-impact rotiational excitation rates for three closed-shell diatomic cations, HeH$^+$, CH$^+$, ArH$^+$. Comparisons with previous…
Efficient mixing and pumping of liquids at the microscale is a technology that is still to be optimized. The combination of an AC electric field with a small temperature gradient leads to a strong electro-thermal flow that can be used for…
It has been shown that to calculate the parameters of the electrostatic field of the ion crystal lattice it sufficient to take into account ions located at a distance of 1-2 lattice spacings. More distant ions make insignificant…
The stationary thermionic electron emission currents from heated metals are compared against an analytical expression derived using a non equilibrium quantum Kappa energy distribution for the electrons. This later depends on the temperature…
This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…
The electronic structure of the ferromagnetic material CeRh$_{3}$B$_{2}$ is studied by means of first-principles calculations with an emphasis on the treatment of localized $4f$ states around Ce. Via the construction of an effective spin…