Related papers: Quantum symmetrization transition in superconducti…
Hydrogen compounds are peculiar as the quantum nature of the proton can crucially affect their structural and physical properties. A remarkable example are the high-pressure phases of H$_2$O, where quantum proton fluctuations favor the…
H$_3$S sulfur hydride has been widely investigated for its high superconducting critical temperature $T_c$ of 203 K at about $p_c = 155$ GPa. Despite being the precursor of superconducting hydrides, a detailed picture of its phase diagram…
H$_3$S is believed to the most possible high-temperature superconducting ($T_{\text{c}}$) phase of hydrogen sulfide at $\sim$200 GPa. It's isotope substitution of hydrogen (H) by deuterium (D), however, shows an anomalous $T_{\text{c}}$…
The maximum critical temperature for superconductivity in pressurized hydrides appears at the top of superconducting domes in Tc versus pressure curves at a particular pressure, which is not predicted by standard superconductivity theories.…
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…
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$150 GPa, the high values of…
We use the diffusion quantum Monte Carlo to revisit the enthalpy-pressure phase diagram of the various products from the different proposed decompositions of H$_2$S at pressures above 150~GPa. Our results entails a revision of the…
We study the structural and vibrational properties of the high-temperature superconducting sulfur trihydride and trideuteride in the high-pressure $Im\bar{3}m$ and $R3m$ phases by first-principles density-functional-theory calculations. On…
A theoretical study is reported of the molecular-to-atomic transition in solid hydrogen at high pressure. We use the diffusion quantum Monte Carlo method to calculate the static lattice energies of the competing phases and a…
The high-pressure II-III phase transition in solid hydrogen is investigated using the random phase approximation and diffusion Monte Carlo. Good agreement between the methods is found confirming that an accurate treatment of exchange and…
Hydrogen-based compounds have attracted significant attention in recent years due to the discovery of conventional superconductivity with high critical temperature under high pressure, rekindling hopes for searching room temperature…
A promising path to realizing higher superconducting transition temperatures $T_c$ is the strategic engineering of artificial heterostructures. For example, quantum materials could, in principle, be coupled with other materials to produce a…
Superconductivity in the recently proposed ground-state structures of atomic metallic hydrogen is investigated over the pressure range 500 GPa to 3.5 TPa. Near molecular dissociation, the electron--phonon coupling $\lambda$ and renormalized…
By classical and path-integral molecular dynamics simulations, we study the pressure-temperature ($P$-$T$) phase diagram of LaH$_{10}$ to clarify the impact of temperature and atomic zero-point motions. We calculate the XRD pattern and…
We performed simulations for solid molecular hydrogen at high pressures (250GPa$\leq$P$\leq$500GPa) along two isotherms at T=200 K (phases III and VI) and at T=414 K (phase IV). At T=200K we considered likely candidates for phase III, the…
We perform molecular dynamics simulations driven by accurate Quantum Monte Carlo forces on dense liquid hydrogen. Recently it has been reported a complete atomization transition between a mixed-atomic liquid and a completely dissociated…
The discovery of superconductivity of about 30 K in iron selenides with very large magnetic moments simulates the examination of completing orders. Here we report a finding of pressure- induced suppression of the superconducting transition…
A first-order liquid-liquid phase transition in high-pressure hydrogen between molecular and atomic fluid phases has been predicted in computer simulations using ab initio molecular dynamics approaches. However, experiments indicate that…
The electronic property and magnetic susceptibility of Ce$_3$Pd$_3$Bi$_4$ were systemically investigated from 18 K to 290 K for varying values of cell-volume using dynamic mean-field theory coupled with density functional theory. By…
The study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoretical techniques. Here we employ an efficient molecular…