Related papers: Large impact of phonon lineshapes on the supercond…
We present first-principles calculations of metallic atomic hydrogen in the 400-600 GPa pressure range in a tetragonal structure with space group $I4_1/amd$, which is predicted to be its first atomic phase. Our calculations show a band…
Palladium hydrides exhibit the largest isotope-effect anomaly in superconductivity: replacing hydrogen with heavier isotopes increases the superconducting critical temperature. Although this behavior is commonly attributed to strong…
We present a new technique for measuring the critical temperature Tc in the high pressure, high Tc electron-phonon-driven superconducting hydrides. This technique does not require connecting leads to the sample. In the multiphonon region of…
We use first principles calculations to study structural, vibrational and superconducting properties of H$_2$S at pressures $P\ge 200$ GPa. The inclusion of zero point energy leads to two different possible dissociations of H$_2$S, namely…
Recent experiments [Schaeffer 2015] have shown that lithium presents an extremely anomalous isotope effect in the 15-25 GPa pressure range. In this article we have calculated the anharmonic phonon dispersion of $\mathrm{^7Li}$ and…
Electron-phonon superconductors at high pressures have displayed the highest values of critical superconducting temperature $T_c$ on record, now rapidly approaching room temperature. Despite the importance of high-$P$ superconductivity in…
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…
Making use of first-principles calculations, we analyze the effect of quantum ionic fluctuations and lattice anharmonicity on the crystal structure and superconductivity of P63/mmc ScH6 in the 100-160 GPa pressure range within the…
The prediction of superconductivity above 200 K in CaH$_6$ revolutionized research on hydrogen-rich superconductors, and subsequent experiments have verified this prediction, while unidentified peaks in XRD and the decrease in…
Hydrogen-rich superhydrides are promising high-Tc superconductors, with superconductivity experimentally observed near room temperature, as shown in recently discovered lanthanide superhydrides at very high pressures, e.g. LaH10 at 170 GPa…
We investigate the role of specific phonon mode symmetries for the room temperature superconductivity in atomic hydrogen under large pressure. Using anisotropic Migdal-Eliashberg theory with ab initio input from density functional theory,…
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…
High pressure serves as a path finding tool towards novel structures, including those with very high Tc.The superconductivity in sulfur hydrides with record value (203 K) is caused by the phonon mechanism. However, the picture differs from…
In this work we explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using $ab$ $initio$ evolutionary crystal structure prediction. We find several new stable compositions and phases, especially in the…
Over the past six years (2015-2021), many superconducting hydrides with critical temperatures $T_{C}$ up to 250 K, which are currently record highs, have been discovered. Now we can already say that a special field of superconductivity has…
Anharmonic effects are widely believed to be the primary cause of the overestimation of superconducting transition temperatures of yttrium hydrides YH$_6$ and YH$_9$ in theoretical predictions. However, prior studies indicate that…
Palladium hydrides display the largest isotope effect anomaly known in literature. Replacement of hydrogen with the heavier isotopes leads to higher superconducting temperatures, a behavior inconsistent with harmonic theory. Solving the…
The highest superconducting temperature T$_c$ observed in any elemental metal (Li with T$_c$ ~ 20 K at pressure P ~ 40 GPa) is shown to arise from critical (formally divergent) electron-phonon coupling to the transverse T$_1$ phonon branch…
Motivated by the absence of experimental superconductivity in the metallic Pm-3n phase of AlH3 despite the predictions, we reanalyze its vibrational and superconducting properties at pressures above 99 GPa making use of first-principles…
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…