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A number of electronic devices involve metal/oxide interfaces in their structure where the oxide layer plays the role of electrical insulator. As the downscaling of devices continues, the oxide thickness can spread over only a few atomic…
We present a thermodynamic analysis of the driving forces for intercalation and conversion reactions in battery cathodes across a range of possible working ion, transition metal, and anion chemistries. Using this body of results, we analyze…
We discuss a new mechanism for the electron capture in fast ion-atom collisions. Similarly like in the radiative capture, where the electron transfer occurs due to photon emission, within the mechanism under consideration the electron…
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…
We calculate the ionisation fraction in protostellar disk models using two different gas-phase chemical networks, and examine the effect of turbulent mixing by modelling the diffusion of chemical species vertically through the disk. The aim…
Using a nonperturbative classical model for ionic motion through one-dimensional (1D) solids, we explore how thermal lattice vibrations affect ionic transport properties. Based on analytic and numerical calculations, we find that the mean…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
Solid polymer electrolytes exhibit ion conduction and high mechanical properties, thus are promising materials for future energy storage devices. The ion conductivity in an SPE is intricately connected to salt ion distribution in the…
We study the effects of an external electric field on both the motion of the reaction zone and the spatial distribution of the reaction product, $C$, in an irreversible $A^- +B^+ \to C$ reaction-diffusion process. The electrolytes $A\equiv…
The dynamics of (few) electrons dissolved in an ionic fluid--as when a small amount of metal is added to a solution while upholding its electronic insulation--manifests interesting properties that can be ascribed to nontrivial topological…
Recent experimental data on the diffusion coefficient of carbon in alpha-iron below liquid nitrogen temperature (LNT) question the classical approach to the observed temperature dependence. As the temperature is lowered below LNT, the…
Electronic structure and dielectric property in an electronic ferroelectricty, where electric polarization is driven by an electronic charge order without inversion symmetry, are studied. Motivated from layered iron oxides, roles of quantum…
An atomistic study of the order-effect occurring in Li$_{x}$CoO$_{2}$ at $x=0.5$ is presented and an explanation for the computationally and experimentally observed dip in the Li diffusivity is proposed. Configurations where a single…
We carefully revisit the electron-boson scattering problem, going beyond popular semi-classical treatments. By providing numerically exact results valid at finite temperatures, we demonstrate the existence of a regime of electron-boson…
Jaccards' theory describes the movement of both ionic and Bjerrum defects in ice. Standard descriptions of the theory are based on a chain model describing the movement of these defects along well-oriented chains of water molecules.…
Density functional plus dynamical mean field calculations are used to show that in transition metal oxides, rotational and tilting (GdFeO$_3$-type) distortions of the ideal cubic perovskite structure produce a multiplicity of low-energy…
Metal to insulator transitions (MITs) driven by strong electronic correlations are common in condensed matter systems, and are associated with some of the most remarkable collective phenomena in solids, including superconductivity and…
A new scenario of thermalization process of the adsorbate attached at solid surfaces is proposed. The scenario is based on existence of electric dipole layer in which the electron wavefunctions extend over the positive ions. Thus the strong…
We report measurements of the spatial dependence of the electron energy distribution in carbon nanotubes, from which electron interactions are determined. Using nonequilibrium tunneling spectroscopy with multiple superconducting probes, we…
Heavy ion collisions at RHIC are well described by the (nearly ideal) hydrodynamics. In the present paper we study propagation of perturbations induced by moving charges (jets) on top of the expanding fireball, using hydrodynamics and…