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We present a set of molecular dynamics (MD) simulations of strongly charged, flexible polyelectrolyte chains under poor solvent conditions in a salt free solution. Structural properties of the chains and of the solutions are reported. By…
Elastoresistance describes the relative change of a material's resistance when strained. It has two major contributions: strain induced geometric and electronic changes. If the geometric factor dominates, like in ordinary metals such as…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
\'Eliashberg theory, being generalized to the case of the electron-phonon (EP) systems with the not constant density of electronic states, as well as to the frequency behavior of the renormalization of both the electron mass and the…
Metal hydrides can be tuned to have a diverse range of properties and find applications in hydrogen storage and superconductivity. Finding methods to control the synthesis of hydrides can open up new pathways to unlock novel hydride…
Electropolymerization plays a critical role in the electrochemical systems. In this chapter, we address such role within the context of interplay between kinetics and energetics. The trains of chin radical reactions leads to the formation…
Very recent measurements of the electrical conductivity of solid systems AgX - CdX$_2$ (where X$\equiv$Cl,Br) that form large areas of solid solutions, have shown that maximum conductivity occurs for a concentration around 20 mol\% of the…
Recent discovery of high-temperature superconductivity (Tc = 190 K) in sulfur hydrides at megabar pressures breaks the traditional belief on the Tc limit of 40 K for conventional superconductors, and open up the doors in searching new…
This theoretical and numerical study investigates the impact of electrostatic stresses on the shape of charged water structures (grains) in weakly ionized plasmas. We developed an analytic model to predict the conditions under which a grain…
Generalized theory of the normal properties of the metal in the case of the electron-phonon (EP) systems with not constant density of electronic states is used to examine the normal state of the SH3 and SH2 phase of the hydrogen sulfide at…
The exploration of superconductivity in low-dimensional materials has attracted intensive attention for decades. Based on first-principles electronic structure calculations, we have systematically investigated the electronic and…
We investigate the pressure-temperature ($p$-$T$) phase diagram of elemental lithium (Li) up to multiterapascal (TPa) pressures using ab-initio random structure search (AIRSS) and density functional theory (DFT). At zero temperature, beyond…
The structural properties under hydrostatic pressure up to 3 GPa of the layered rare earth carbide halide superconductor Y2C2I2 are studied by neutron powder diffraction at room temperature. The compressibilities are anisotropic, such that…
In situ electrochemical cells were assembled with an amorphous germanium (a-Ge) film as working electrode and sodium foil as reference and counter electrode. The stresses generated in a-Ge electrodes due to electrochemical reaction with…
Evolutionary structure searches are used to predict a new class of compounds in the lithium--rich region of the lithium/hydrogen phase diagram under pressure. First principles computations show that LimH, 4<m<9, are stabilized with respect…
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.…
Transport measurements made on films of thallium-oxide (n-type semiconductor) are presented and discussed. The focus in this work is on the strongly-localized regime where charge transport is by variable-range-hopping. It is demonstrated…
Studies of different experimental groups that explore the properties of a two-dimensional electron gas in silicon semiconductor systems ((100) Si metal-oxide-semiconductor field-effect transistors (MOSFETs) and (100) SiGe/Si/SiGe quantum…
The properties of the superconducting state in calcium under the pressure at 120 GPa were analyzed. By using the imaginary axis Eliashberg equations it has been shown, that the Coulomb pseudopotential reaches the high value equal to 0.215.…
Earth's inner core (IC) serves as a reservoir for volatile elements, which significantly affects its behavior and properties. Recent studies suggest that superionicity can be observed in ice and iron hydrides under high-pressure and…