Related papers: Absence of Metallization in Solid Molecular Hydrog…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure…
A hexagonal structure of solid molecular hydrogen with $P6_122$ symmetry is calculated to be more stable below about 200 GPa than the monoclinic $C2/c$ structure identified previously as the best candidate for phase III. We find that the…
In recent years there has been intense experimental activity to observe solid metallic hydrogen. Wigner and Huntington predicted that under extreme pressures insulating molecular hydrogen would dissociate and transition to atomic metallic…
Hydrogen has been the essential element in the development of atomic and molecular physics1). Moving to the properties of dense hydrogen has appeared a good deal more complex than originally thought by Wigner and Hungtinton in their seminal…
Experimental progress finally reached the metallic solid hydrogen phase, which was predicted by Wigner and Huntington over 80 years ago. However, the different structures in the phase diagram are still been debated due to the difficulty of…
We present an accurate study of the static-nucleus electronic energy band gap of solid molecular hydrogen at high pressure. The excitonic and quasiparticle gaps of the $C2/c$, $Pc$, $Pbcn$, and $P6_3/m$ structures at pressures of 250, 300,…
Liquid-liquid phase transition of hydrogen is at the center of hydrogen phase diagram as a promising route towards emergent properties such as the Wigner-Huntington metallization, superconductivity, and superfluidity. Here we report a study…
Ab initio random structure searching with density functional theory was used to determine the zero-temperature structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including zero point motion in the harmonic approximation, we…
Hydrogen in its metallic form is the most common material in our solar system, found under the extreme pressure and temperature conditions found in giant planets. Such conditions are inaccessible to experiment and consequently, theoretical…
The first-principle method of mathematical modeling was used to calculate the structural, electronic, phonon, and other characteristics of the normal metallic phase of hydrogen at a pressure of 500 GPa. It has been shown that metal hydrogen…
It is generally assumed that solid hydrogen will transform into a metallic alkali-like crystal at sufficiently high pressure. However, some theoretical models have also suggested that compressed hydrogen may form an unusual two-component…
Eremets and Troyan recently reported a transition of molecular hydrogen to metallic hydrogen (MH) at a pressure of ~270 GPa and 300 K. The quest for MH has been going on since 1935 when Wigner and Huntington predicted solid H2 at 0 K would…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
A new phase V of hydrogen was recently claimed in experiments above 325 GPa and 300 K. Due to the extremely small sample size at such record pressures the measurements were limited to Raman spectroscopy. The experimental data on increase of…
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…
Conclusive crystal structure determination of the high pressure phases of hydrogen remains elusive due to lack of core electrons and vanishing wave vectors, rendering standard high-pressure experimental methods moot. Ab-initio DFT…
The electrical resistivity of liquid hydrogen has been measured at the high dynamic pressures, densities and temperatures that can be achieved with a reverberating shock wave. The resulting data are most naturally interpreted in terms of a…
We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…
According to the theoretical predictions, insulating molecular hydrogen dissociates and transforms to an atomic metal at pressures P~370-500 GPa. In another scenario, the metallization first occurs in the 250-500 GPa pressure range in…