Related papers: Computational Materials Discovery for Lanthanide H…
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…
Advances in theoretical calculations boosted the searches for high temperature superconductors, such as sulfur hydrides and rare-earth polyhydrides. However, the required extremely high pressures for stabilizing these superconductors…
The ab initio calculations suggest that the superconducting state in CaH6 under the pressure at 150 GPa has the highest critical temperature among the examined hydrogen-rich compounds. For this reason, the relevant thermodynamic parameters…
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…
Recently, Grockowiak $\textit{et al.}$ reported "hot superconductivity" in ternary or multinary compounds based on lanthanum hydride [A. D. Grockowiak $\textit{et al.}$, Front. Electron. Mater. $\textbf{2}$, 837651 (2022)]. In this paper,…
Recently, the experimental discovery of high-$T_c$ superconductivity in compressed hydrides H$_3$S and LaH$_{10}$ at megabar pressures has triggered searches for various superconducting superhydrides. It was experimentally observed that…
We explore high-pressure phase stability and superconductivity of lanthanum hydrides $LaH_m$ (m=4-11,16). We predict stability of a hitherto unreported polyhydride $P6/mmm$-$LaH_{16}$ at pressures above 150 GPa; at 200 GPa its predicted…
Studies on polyhydrides are attracting growing attentions recently due to their potential high temperature superconductivity (SC). We here report the discovery of SC in hafnium polyhydrides at high pressures. The hafnium superhydrides are…
The computational and experimental exploration of the phase diagrams of binary hydrides under high pressure has uncovered phases with novel stoichiometries and structures, some which are superconducting at quite high temperatures. Herein we…
Superhydrides have complex hydrogenic sublattices and are important prototypes for studying metallic hydrogen and high-temperature superconductors. Encouraged by the results on LaH10, in consideration of the differences between La and Pr,…
It has been a hot issue to search for hydrides at high pressure with high superconducting transition temperature (Tc). In this work, ternary hydrogen-rich compounds KYHn (n = 1-16) were studied and calculated using the density function…
Gas hydrates are systems of prime importance. In particular, hydrogen hydrates are potential materials of icy satellites and comets, and may be used for hydrogen storage. We explore the H2O-H2 system at pressures in the range 0-100 GPa with…
Recent experimental developments in hydrogen-rich materials in high pressures have put this class of materials above others in the race toward room temperature superconductivity. As it is the basis of all the materials in this class, the…
Hydrides offer an opportunity to study high-temperature (Tc) superconductivity at experimentally achievable pressures. However, they remained extremely high. Using density functional theory calculations, herein we demonstrated that a newly…
High-pressure structural search was performed on the hydrogen-rich compound LuBeH$_8$ at pressures up to 200 GPa. We found a $Fm\overline{3}m$ structure that exhibits stability and superconductivity above 100 GPa. Our phonon dispersion,…
Search for new high-temperature superconductors and insight into their superconducting mechanism are of fundamental importance in condensed matter physics. The discovery of near-room temperature superconductivity at more than a million…
Hydrogen-rich superconductors are promising candidates to achieve room-temperature superconductivity. However, the extreme pressures needed to stabilize these structures significantly limit their practical applications. An effective…
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…
Exploration of superconductivity in light element compounds has drawn considerable attention because those materials can easily realize the high $T_{c}$ superconductivity, such as ${\mathrm{LnNi}}_{2}{\mathrm{B}_{2}}{\mathrm{C}}$ ($T_{c}$…
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…