Two hydrogen-rich materials, H 3 S and LaH 10, synthesized at megabar pressures, have
revolutionized the field of condensed matter physics providing the first glimpse to the …

Thanks to the development of experimental high-pressure techniques and methods for
crystal-structure prediction based on quantum mechanics, in the past decade, numerous …

A systematic structure search in the La–H and Y–H systems under pressure reveals some
hydrogen-rich structures with intriguing electronic properties. For example, LaH10 is found …

Pressure is a fundamental thermodynamic variable that can be used to control the properties
of materials, because it reduces interatomic distances and profoundly modifies electronic …

Pressure has long been recognized as a fundamental thermodynamic variable but its
application was previously limited by the available pressure vessels and probes. The …

The high pressure structures, metallization and superconductivity of recently synthesized H2-
containing compounds (H2S) 2H2 are elucidated by ab initio calculations. The ordered …

Density functional theory calculations and crystal structure predictions using the particle
swarm optimization method have been combined to determine stable hydrides of lead under …

Hydrogen sulfide (H 2 S) is a prototype molecular system and a sister molecule of water (H 2
O). The phase diagram of solid H 2 S at high pressures remains largely unexplored arising …

Once the crystal structure of a chemical substance is known, many properties can be
predicted reliably and routinely. Therefore if researchers could predict the crystal structure of …

The search for high-temperature superconductors has been focused on compounds
containing a large fraction of hydrogen, such as SiH4 (H2) 2, CaH6 and KH6. Through a …