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The low-pressure stabilization of superconducting hydrides with high critical temperatures ($T_c$s) remains a significant challenge, and experimentally verified superconducting hydrides are generally constrained to a limited number of…
\'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…
The measurement of superconductivity at above 200K in compressed samples of hydrogen sulfide and lanthanum hydride at 250K is reinvigorating the search for conventional high temperature superconductors. At the same time it exposes a…
Hydrogen is the most abundant element in the universe, and its properties under conditions of high temperature and pressure are crucial to understand the interior of of large gaseous planets and other astrophysical bodies. At ultra high…
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$}$)…
First-principle modeling of dense hydrogen is crucial in materials and planetary sciences. Despite its apparent simplicity, predicting the ionic and electronic structure of hydrogen is a formidable challenge, and it is connected with the…
The long-sought goal of room-temperature superconductivity has reportedly recently been realized in a carbonaceous sulfur hydride compound under high pressure, as reported by Snider et al. [1]. The evidence presented in that paper is…
It was recently pointed out that so-called "superhydrides", hydrogen-rich materials that appear to become superconducting at high temperatures and pressures, exhibit physical properties that are different from both conventional and…
Metal hydrogen exhibiting electron delocalization properties has been recognized as an important prospect for achieving controlled nuclear fusion, but the extreme pressure conditions required exceeding hundreds of GPa remain a daunting…
The transition of a warm dense fluid hydrogen from insulator to a conducting state at pressures of the order of 20-300 GPa and temperatures of 1000-5000 K has been the subject of active scientific research over the past few decades. The use…
A systematic ab initio search for low enthalpy phases of disilane (Si_2H_6) at high pressures was performed based on the minima hopping method. We found a novel metallic phase of disilane with Cmcm symmetry, which is enthalpically more…
The widely accepted assumption is that metals detected in the spectra of a few cool helium-rich white dwarfs cannot be of primordial origin and therefore must be accreted from the interstellar medium. However, the observed abundances of…
Under pressure, metals exhibit increasingly shorter interatomic distances. Intuitively, this response is expected to be accompanied by an increase in the widths of the valence and conduction bands and hence a more pronounced…
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…
High-pressure metal superhydrides have attracted intense scientific interest due to their remarkable superconducting properties. While superconductivity is known to be sensitive to material composition, compositional variability is often…
We develop a one-dimensional mathematical model for the loading process of hydrogen in a metal hydride tank. The model describes the evolution of the density and pressure of the hydrogen gas, the temperature of the tank, the averaged…
The structural, electronic, and spectroscopic properties of a high-pressure phase of methane hydrate (MH-III) are studied by first principles electronic structure calculations. A detailed analysis of the atomic positions suggests that {\it…
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…
Based on ab initio calculations and metadynamics simulations, we predict that 2H-MoS$_2$, a layered insulator, will metallize under pressures in excess of 20-30 GPa. In the same pressure range, simulations and enthalpy optimization predict…
The recent progress in generating static pressures up to terapascal values opens opportunities for studying novel materials with unusual properties, such as metallization of hydrogen and high-temperature superconductivity. However, an…