Related papers: Charge density wave in hydrogen at high pressure
Fluid polyamorphism, the existence of multiple amorphous fluid states in a single-component system, has been observed or predicted in a variety of substances. A remarkable example of this phenomenon is the fluid-fluid phase transition in…
Using a hydrogen molecule as a test system we demonstrate how to compute the effective potential according to the formalism of the new density functional theory (DFT), in which the basic variable is the set of spherically averaged densities…
We present a study of the local structure of high pressure hydrogen around the liquid-liquid transition line based on results from the Coupled Electron-Ion Monte Carlo method. We report results for the Equation of State, for the radial…
Molecular hydrogen was pressurized in a diamond anvil cell at temperatures between 5 and 83 K. At a sufficiently high pressure, estimated to be between 477 to 491 GPa, hydrogen became metallic, determined by its reflectance in the near…
Time-dependent density-functional theory simulations are performed to examine the effects of varying incident points and kinetic energies of hydrogen atom projectiles on a graphene-like structure. The simulations reveal that the incident…
In the last few years charge density waves (CDWs) have been ubiquitously observed in high-temperature superconducting cuprates and are now the most investigated among the competing orders in the still hot debate on these systems. A wealth…
It has been suggested that hydrogen may metallise at lower pressures if it is ``precompressed''. Here we introduce a search strategy for predicting high-pressure structures and apply it to silane using first-principles electronic structure…
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…
We present an efficient criterion for probing the critical temperature of hydrogen based superconductors. We start by expanding the applicability of 3D descriptors of electron localization to superconducting states within the framework of…
Directly imaging structural dynamics involving hydrogen atoms by ultrafast diffraction methods is complicated by their low scattering cross-sections. Here we demonstrate that megaelectronvolt ultrafast electron diffraction is sufficiently…
We study the gap closure with pressure of crystalline molecular hydrogen. The gaps are obtained from grand-canonical Quantum Monte Carlo methods properly extended to quantum and thermal crystals, simulated by Coupled Electron Ion Monte…
We examine the molecular-atomic transition in liquid hydrogen as it relates to metallization. Pair potentials are obtained from first principles molecular dynamics and compared with potentials derived from quadratic response. The results…
Recent calculations by Vorobev and Malyshenko (JETP Letters, 71, 39, 2000) show that molecular hydrogen may stay liquid and superfluid in strong electric fields of the order of $4\times 10^7 V/cm$. I demonstrate that strong local electric…
Hydrogen plays critical roles in materials science, particularly for advancing technologies in hydrogen storage and phase manipulation, while also posing challenges like hydrogen embrittlement. Understanding its behavior, vital for…
Diffusion of atomic and molecular hydrogen in the interstitial space between graphite sheets has been studied by molecular dynamics simulations. Interatomic interactions were modeled by a tight-binding potential fitted to density-functional…
The frequency dependence of dynamical conductivity of the quasi-one-dimensional structures with hydrogen bonds is studied on the basis of pseudospin-electron model. It takes into account the proton-electron interaction, external…
Hydrogen is one of the prime candidates for clean energy source with high energy density. However, current industrial methods of hydrogen production are difficult to provide hydrogen with high purity, thus hard to meet the requirements in…
We numerically investigate the metastable equilibrium structure of deep supercooled and glassy water under pressure, covering the range of densities corresponding to the experimentally produced high-density and very-high-density amorphous…
The ground-state properties of spin polarized hydrogen H$\downarrow$ are obtained by means of diffusion Monte Carlo calculations. Using the most accurate to date ab initio H$\downarrow$-H$\downarrow$ interatomic potential we have studied…
We describe experiments where 2D atomic hydrogen gas is compressed thermally at a small "cold spot" on the surface of superfluid helium and detected directly with electron-spin resonance. We reach surface densities up to 5e12 1/cm^2 at…