相关论文: Pressure-induced decomposition of solid hydrogen s…
High pressure structures, phase diagram and superconductivity of polonium hydrides have been systematically investigated through the first-principles calculations based on the density functional theory. With the increasing pressure, several…
We use the diffusion quantum Monte Carlo to revisit the enthalpy-pressure phase diagram of the various products from the different proposed decompositions of H$_2$S at pressures above 150~GPa. Our results entails a revision of the…
Recently BCS superconductivity at 203 K has been discovery in a highly compressed hydrogen sulfide. We use first-principles calculations to systematically examine the effects of partially substituting the chalcogen atoms on the…
The electron and phonon spectra, as well as the density of electron and phonon states of the stable orthorhombic structure of hydrogen sulfide (SH2) at pressures 100-180 GPa have been calculated. It is found that the set of parallel planes…
Evolutionary structure searches are used to predict stable phases with unique stoichiometries in the hydrogen-rich region of the magnesium/hydrogen phase diagram under pressure. MgH$_4$, MgH$_{12}$ and MgH$_{16}$ are found to be…
Hydrogen-rich hydrides attract great attention due to recent theoretical (1) and then experimental discovery of record high-temperature superconductivity in H3S (Tc = 203 K at 155 GPa (2)). Here we search for stable uranium hydrides at…
The multiple scattering-based theory of Gaspari and Gyorffy for the electron-ion matrix element in close packed metals is applied to Im-3m H3S, which has been predicted by Duan {\it et al.} and Bernstein {\it et al} to be the stable phase…
Due to its low atomic mass hydrogen is the most promising element to search for high-temperature phononic superconductors. However, metallic phases of hydrogen are only expected at extreme pressures (400 GPa or higher). The measurement of a…
Reducing the stabilization pressure of superhydrides represents one of the most important challenges in hydrogen-saturated compound chemistry. Moving in this direction, we studied the Ba-Si-H system at 0-142 GPa using transport…
Various tin hydrides SnHx (x = 4, 8, 12, 14) have been theoretically predicted to be stable at high pressures and to show high-critical-temperature superconductivity with Tc ranging from about 70 to 100 K. However, experimental…
We report measurements of the temperature and pressure dependence of the electrical resistivity of single crystalline iron-based chalcogenide Cs0.8Fe2Se2. In this material superconductivity Tc~30K develops from a normal state with extremely…
We calculate superconducting transition temperatures ($T_{\rm c}$) in sulfur hydrides H$_{2}$S and H$_{3}$S from first principles using the density functional theory for superconductors. At pressures of $\lesssim$150 GPa, the high values of…
It is demonstrated that resistive transition at 203 K observed in metallic sulfur hydride system at high pressure can be magnetic (rather than superconducting (SC)) in nature. The onset temperature of genuine superconducting transition in…
Sodium chloride (NaCl), or rocksalt, is well characterized at ambient pressure. Due to the large electronegativity difference between Na and Cl atoms, it has highly ionic chemical bonding, with stoichiometry 1:1 dictated by charge balance,…
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited…
We present a comprehensive first--principles study of the structural stability and superconducting behavior of Li$_2$PdH$_2$ under high pressure. Using random structure searching and phonon calculations, we identify a pressure--induced…
The complex structures and electronic properties of alkali metals and their alloys provide a natural laboratory for studying the interelectronic interactions of metals under compression. A recent theoretical study (J. Phys. Chem. Lett.…
The recent reports on high-temperature superconductivity above 190 K in hydrogen sulfide at 200 GPa pressure, exceeding all previously discovered superconductors, has greatly invigorated the interest in dense hydrogen-rich solids. In this…
Hydrogen-rich compounds have been extensively studied both theoretically and experimentally in the quest for novel high-temperature superconductors. Reports on sulfur-hydride attaining metallicity under pressure and exhibiting…
The only known compound of sodium and hydrogen is archetypal ionic NaH. Application of high pressure is known to promote states with higher atomic coordination, but extensive searches for polyhydrides with unusual stoichiometry remain…