Route to high- superconductivity via -intercalated hydride perovskites
While exploring potential superconductors in the CSH ternary system using first-principles
crystal structure prediction methods, we uncovered a class of hydride perovskites based on …
crystal structure prediction methods, we uncovered a class of hydride perovskites based on …
Effect of covalent bonding on the superconducting critical temperature of the HS-Se system
Hydrogen-rich materials have attracted great interest since the recent discovery of
superconductivity at 203 K in highly compressed hydrogen sulfide. To probe the role of …
superconductivity at 203 K in highly compressed hydrogen sulfide. To probe the role of …
Formation of ammonia–helium compounds at high pressure
Uranus and Neptune are generally assumed to have helium only in their gaseous
atmospheres. Here, we report the possibility of helium being fixed in the upper mantles of …
atmospheres. Here, we report the possibility of helium being fixed in the upper mantles of …
Training machine-learning potentials for crystal structure prediction using disordered structures
Prediction of the stable crystal structure for multinary (ternary or higher) compounds with
unexplored compositions demands fast and accurate evaluation of free energies in …
unexplored compositions demands fast and accurate evaluation of free energies in …
Stability of compound under extreme conditions
Noble gas elements exhibit chemical reactivity under high pressure, forming novel
compounds through reactions with other substances, which has become a recent focus in …
compounds through reactions with other substances, which has become a recent focus in …
Unusual chemistry of the C–H–N–O system under pressure and implications for giant planets
AS Naumova, SV Lepeshkin… - The Journal of …, 2021 - ACS Publications
C–H–N–O system is central for organic chemistry and biochemistry and plays a major role in
planetary science (dominating the composition of “ice giants” Uranus and Neptune). The …
planetary science (dominating the composition of “ice giants” Uranus and Neptune). The …
Rules of formation of H–C–N–O compounds at high pressure and the fates of planetary ices
LJ Conway, CJ Pickard… - Proceedings of the …, 2021 - National Acad Sciences
The solar system's outer planets, and many of their moons, are dominated by matter from the
H–C–N–O chemical space, based on solar system abundances of hydrogen and the …
H–C–N–O chemical space, based on solar system abundances of hydrogen and the …
The role of CALYPSO in the discovery of high-Tc hydrogen-rich superconductors
Hydrogen-rich compounds are promising candidates for high-T c or even room-temperature
superconductors. The search for high-T c hydrides poses a major experimental challenge …
superconductors. The search for high-T c hydrides poses a major experimental challenge …
Hexagonal BC2N with Remarkably High Hardness
Pursuit of materials with desirable mechanical properties is an eternal theme. The reported
BC2N exhibiting high hardness and superior stability is deemed as the potential alternative …
BC2N exhibiting high hardness and superior stability is deemed as the potential alternative …
Computational design of novel hydrogen-rich YS–H compounds
The recent successful findings of H3S and LaH10 compressed above 150 GPa with a record
high T c (above 200 K) have shifted the focus on hydrogen-rich materials for high …
high T c (above 200 K) have shifted the focus on hydrogen-rich materials for high …