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Hydrogen-rich ternary hydrides are promising candidates for high-Tc superconductivity at megabar pressures, yet their chemical space is vast and largely unexplored. Combining evolutionary structure searches with first-principles…
The current search for room-temperature superconductivity is inspired by the unique properties of the electron-phonon interaction in metal superhydrides. Encouraged by the recently found highest-$T_C$ superconductor fcc-$LaH_{10}$, here we…
We present a theoretical investigation on electron-phonon superconductivity of honeycomb MX$_2$ layered structures. Where X is one element of the group-IV (C, Si or Ge) and M an alkali or an alkaline-earth metal. Among the studied…
In the paper, the thermodynamic parameters of the high-pressure superconducting state in the SiH$_4$ compound have been determined ($p=250$ GPa). By using the Eliashberg equations in the mixed representation, the critical temperature, the…
Using first-principles variable-composition evolutionary methodology, we explored the high-pressure structures of beryllium hydrides between 0 and 400 GPa. We found that BeH$_2$ remains the only stable compound in this pressure range. The…
A recent experimental work on palladium hydrides suggested that metastable structures with hydrogen atoms occupying tetrahedral sites could lead to superconductivity above 50 K, a huge increase compared to the 10 K critical temperature of…
Lanthanum (La), the first member of the rare-earth elements, recently aroused strong interest due to its unique superhydride with superconducting properties. Although there is much theoretical and experimental work about phase transitions…
The recent discovery of superconductivity at 190~K in highly compressed H$_{2}$S is spectacular not only because it sets a record high critical temperature, but because it does so in a material that appears to be, and we argue here that it…
The 1111-type iron-based superconductor LnFeAsO1-xFx (Ln stands for lanthanide) is the first material with a Tc above 50 K, other than cuprate superconductors. Electron doping into LaFeAsO by H, rather than F, revealed a double-dome-shaped…
High-temperature high-pressure superconducting hydrides are typically characterized by cage-like hydrogenic lattices filled with electropositive metal atoms. Here, density functional theory based evolutionary crystal structure searches find…
Hydrogen and hydrides materials have long been considered promising materials for high-temperature superconductivity. But the extreme pressures required for the metallization of hydrogen-based superconductors limit their applications. Here,…
Recently it has been discovered that lanthanum, yttrium, and other metal hydride films show dramatic changes in the optical properties at the metal-insulator transition. Such changes on a high energy scale suggest the electronic structure…
We study superconductivity in the superionic phase of the clathrate hydride Li$_2$MgH$_{16}$, where hydrogen ions diffuse among the lattice formed by lithium and magnesium ions. By employing the stochastic path-integral approach, we…
The recent report of near-ambient superconductivity in nitrogen-doped lutetium hydrides (Lu-N-H) has generated a great interest. However, conflicting results have raised doubts regarding superconductivity. Here, we combine high-throughput…
To explore new superconductors beyond the copper-based and iron-based systems is very important. The Ru element locates just below the Fe in the periodic table and behaves like the Fe in many ways. One of the common thread to induce high…
The intermetallic compound, YRhAl, has been prepared and is found to be isomorphic with RRhAl (R=Pr, Nd, Gd, Ho and Tm) compounds crystallizing in the orthorhombic TiNiSi-type structure (Space group Pnma). Heat capacity and electrical…
The measurement of superconductivity at above 200K in compressed samples of hydrogen sulfide and lanthanum hydride at 250K is reinvigorating the search for conventional high temperature superconductors. At the same time it exposes a…
High-entropy alloy (HEA) superconductors have attracted significant attention due to their exceptional low-temperature mechanical and superconducting properties. We report the synthesis and thorough characterization of an equiatomic HEA…
To understand the most-recent experiment on room-temperature superconductivity in carbonaceous sulfur hydride (CSH) systems under high pressure, we have performed extensive stoichiometry and structure searches of ternary CSH compounds using…
The discovery of high-temperature superconductivity in compressed H3S by Drozdov and co-workers (A. Drozdov, et. al., Nature 525, 73 (2015)) heralded a new era in superconductivity. To date, the record transition temperature of Tc = 260 K…