相关论文: Computational prediction of samarium hydride at me…

We used our developed AI search engine~(InvDesFlow) to perform extensive investigations regarding ambient stable superconducting hydrides. A cubic structure Li$_2$AuH$_6$ with Au-H octahedral motifs is identified to be a candidate. After…

Pressure induced isostructural insulator to metal transition for SmS is characterised by the presence of an intermediate valence state at higher pressure which cannot be captured by the density functional theory. As a direct outcome of…

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…

It has been suggested that hydrogen may metallise at lower pressures if it is ``precompressed''. Here we introduce a search strategy for predicting high-pressure structures and apply it to silane using first-principles electronic structure…

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…

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…

Barium hydrides are of interest for their potential in both ionic conductivity and superconductivity. Recently, a superconducting hydride BaH$_{12}$ containing H$_2$ and H${_3}^{-1}$ molecular units was experimentally reported with a…

Room temperature superconductivity is a dream that mankind has been chasing for a century. In recent years, the synthesis of H3S, LaH10 and C-S-H system has gradually made this dream a reality. But the extreme pressures required for the…

Compressed hydrides are promising candidates for high-temperature superconductivity, yet achieving simultaneous structural stability and high-Tc at low pressures remains challenging. Here, we introduce a new mechanism for accomplishing this…

We report ab-initio calculations of the superconducting properties of two high-Tc sodalite-like clathrate yttrium hydrides, YH6 and YH10, within the fully anisotropic ME theory, including Coulomb corrections. For both compounds we find…

Inspired by the synthesis of the high-pressure Fm-3m LaH10 superconducting superhydride, systematic density functional theory (DFT) calculations are performed to study ternaries that could be derived from it by replacing two of the hydrogen…

Investigations of clathrate structures have gained a new impetus with the recent discovery of room-temperature superconductivity in metal hydrides. Here we report the finding, through density functional theory calculations, of a clathrate…

Stability of numerous unexpected actinium hydrides was predicted via evolutionary algorithm USPEX. Electron-phonon interaction was investigated for the hydrogen-richest and most symmetric phases: R$\overline{3}$m-$AcH_{10}$,…

The high critical temperature phase of lanthanum hydrides deserves special attention because this phase displays the highest observed critical temperature. We focus on the evaluation of the critical temperature, isotope coefficient, and…

Metal superhydrides, known for their high hydrogen content and polyhedral hydrogen cages, are promising candidates for high-temperature superconductivity. Recent research has emphasized "chemical pre-compression," enabling hydrogen…

Discovery of high-temperature superconductivity in hydrogen-rich compounds has fuelled the enthusiasm for finding materials with more promising superconducting properties among hydrides. However, the ultrahigh pressure needed to synthesize…

Metallic hydrogen, existing in remarkably extreme environments, was predicted to exhibit long-sought room-temperature superconductivity. Although the superconductivity of metallic hydrogen has not been confirmed experimentally,…

Hydrogen-rich materials are the most promising candidates for high-temperature conventional superconductors under ambient pressure. Multinary hydrides have abundant structural configurations and are more promising to find high-temperature…

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 present a comprehensive first-principles investigation of a hypothetical cubic Pm-3m phase of the ternary hydride NaAlH3, focusing on its lattice dynamics, electronic structure, and electron-phonon-mediated superconducting properties at…