Related papers: Zero-Temperature Structures of Atomic Metallic Hyd…
Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for…
Metallenes are atomically thin two-dimensional (2D) materials lacking a layered structure in the bulk form. They can be stabilized by nanoscale constrictions like pores in 2D covalent templates, but the isotropic metallic bonding makes…
A possibility of high, room-temperature superconductivity was predicted for metallic hydrogen in the 1960s. However, metallization and superconductivity of hydrogen are yet to be unambiguously demonstrated in the laboratory and may require…
A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…
In systems above one dimension a continuously degenerate minimum of the single particle dispersion is realized due to one or a combination of system-parameters such as lattice structure, isotropic spin-orbit coupling, and interactions. A…
The discovery of superconductivity at 200 K in the hydrogen sulfide system at large pressures [1] was a clear demonstration that hydrogen-rich materials can be high-temperature superconductors. The recent synthesis of LaH$_{10}$ with a…
Diatomic nitrogen is an archetypal molecular system known for its exceptional stability and complex behavior at high pressures and temperatures, including rich solid polymorphism, formation of energetic states, and an insulator-to-metal…
In a recently published article [1], Ranga P. Dias & Isaac F. Silvera have reported the visual evidence of metallic hydrogen concomitantly with its characterization at a pressure of 495 GPa and low temperatures. We have expressed serious…
Recently, we have predicted [Phys. Rev. Lett. 97, 226102 (2006)] that a single ethylene molecule can form stable complexes with light transition metals (TM) such as Ti and the resulting TMn-ethylene complex can absorb up to ~12 and 14 wt %…
Antihydrogen, the simplest pure-antimatter atomic system, holds the promise of direct tests of matter-antimatter equivalence and CPT invariance, two of the outstanding unanswered questions in modern physics. Antihydrogen is now routinely…
In recent years, metal hydride research has become one of the driving forces of the high-pressure community, as it is believed to hold the key to superconductivity close to ambient temperature. While numerous novel metal hydride compounds…
We map the high-pressure phase diagram of nitrogen hydrate up to 16 GPa at room temperature by combining neutron diffraction, Raman spectroscopy, and crystal structure prediction. We reveal a rich sequence of structural transformations,…
The structure of solid oxygen has been studied at pressures from 50 to 140~GPa using static structure search methods and molecular dynamics simulations with density functional theory and a hybrid exchange functional. Several crystalline…
Based on its simple valence electron configuration, we may expect lithium to have straightforward physical properties that are easily explained. However, solid lithium, when cooled below 77 K, develops a complex structure that has been…
A series of MD and DFT simulations were performed to investigate hydrogen self-clustering and retention in tungsten. Using a newly develop machine learned interatomic potential, spontaneous formation of hydrogen platelets was observed after…
The temperature dependence of structural properties for infinitely long gold nanowires is studied. The molecular dynamics simulation method and the embedded-atom potential are used. The wires constructed at T=0 K with a face-centered cubic…
Migration of hydrogen and hydride formation under thermal gradient leads to hydrogen redistribution in certain metals. These metals include zirconium, titanium, hafnium and their alloys with tendency to form hydrides. A computational method…
The hydrogen-bonded structure of methanol-water mixtures is investigated over the entire alcohol concentration range (from $x_{\mathrm{Methanol}}=$ 0.1 to 1.0) at several temperatures, from 300 K down to the freezing point of the given…
Using first principles simulations we have investigated the structural and bonding properties of dense fluid oxygen up to 180 GPa. We have found that band gap closure occurs in the molecular liquid, with a "slow" transition from a…
We propose a general formula for the melting temperature of metals in terms of electronic mass, electronic number, and nearest-neighbor lattice distance. We derive it from the instability of the transverse phonon in the solid phase, using…