Related papers: Charge density wave in hydrogen at high pressure
Hydrogen in metals is a significant research area with far-reaching implications, encompassing diverse fields such as hydrogen storage, metal-insulator transitions, and the recently emerging phenomenon of room-temperature ($\textit{$T_C$}$)…
We introduce the idea that the electronic band structure of a charge density wave system may mimic the electronic structure of graphene. In that case a class of materials quite different from graphene might be opened up to exploit…
Fermionic path integral Monte Carlo simulations have been applied to study the equilibrium properties of the hydrogen and deuterium in the density and temperature range of 1.6 < rs < 14.0 and 5000K < T < 167000K. We use this technique to…
A combination of state-of-the-art theoretical methods has been used to obtain an atomic-level picture of classical and quantum ordering of protons in cold high-pressure solid hydro-gen. We focus mostly on phases II and III of hydrogen,…
This article reviews the static and dynamic properties of spontaneous superstructures formed by electrons. Representations of such electronic crystals are charge density waves and spin density waves in inorganic as well as organic low…
Deep inelastic neutron scattering experiments using indirect time-of-flight spectrometers have reported a smaller cross section for the hydrogen atom than expected from conventional scattering theory. Typically, at large momentum transfers,…
Using X-ray scattering and the technique of multiple diffreactions, we revisit the dynamical transition of charge density waves (CDWs) in K0.3MoO3 under applied voltages. In addition to the usual transport and half width (of Bragg peaks)…
This paper presents an $ab$ $initio$ study of hydrogen dynamics inside nanometer-size voids in $a$-Si within the framework of the density-functional theory for a varying hydrogen load of 10 to 30 H atoms/void at the low and high temperature…
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…
Unraveling the atomistic and the electronic structure of solid-liquid interfaces is the key to the design of new materials for many important applications, from heterogeneous catalysis to battery technology. Density functional theory (DFT)…
In a previous paper we suggested that a macroscopic force field applied across a two-dimensional electron gas channel could induce a microscopic charge density wave as soon as the proper compressibility becomes negative, which happens at…
The dissociative adsorption of hydrogen on Pd(100) has been studied by ab initio quantum dynamics and ab initio molecular dynamics calculations. Treating all hydrogen degrees of freedom as dynamical coordinates implies a high dimensionality…
The high-pressure phases of solid hydrogen are of fundamental interest and relevant to the interior of giant planets; however, knowledge of these phases is far from complete. Particle swarm optimization (PSO) techniques were applied to a…
Ground state reconstruction by creation of topological defects in junctions of CDWs is a convenient playground for modern efforts of field-effect transformations in strongly correlated materials with spontaneous symmetry breakings. Being…
The properties of hydrogen under extreme conditions are important for many applications, including inertial confinement fusion and astrophysical models. A key quantity is given by the electronic density response to an external perturbation,…
Hydrogen can be stored in containers or in materials. In materials it can exist in molecular or atomic forms. The atomic form can further exist as multiple phases. Molecular hydrogen can be adsorbed on the surface or can be present inside…
Motivated by recent experiments we analyse the classical dynamics of a hydrogen atom in parallel static and microwave electric fields. Using an appropriate representation and averaging approximations we show that resonant ionisation is…
Two new phases of hydrogen have been discovered at room temperature in Ref.1: phase IV above 220 GPa and phase V above ~270 GPa. In the present work we have found a new phase VI at P~360 GPa and T<200 K. This phase is likely metallic as…
The activity of metal catalysts depends sensitively on dynamic structural changes that occur during operating conditions. The mechanistic understanding underlying such transformations in small Pt nanoparticles (NPs) of $\sim1-5$ nm in…
Garnet has been widely used to decipher the pressure-temperature-time history of rocks, but its physical properties such as elasticity and diffusion are strongly affected by trace amounts of hydrogen. Experimental measurements of H…