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

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 …

Room-temperature superconductivity has been a long-held dream and an area of intensive
research. Recent experimental findings of superconductivity at 200 K in highly compressed …

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 …

Rare-earth polyhydrides formed under pressure are promising conventional
superconductors, with the critical temperature T c in compressed LaH 10 almost reaching …

The atomistic structures of solid–solid interfaces are of fundamental interests for
understanding physical properties of interfacial materials. However, determination of …

Sodium-ion batteries (SIBs) have attracted considerable attention due to the intrinsic safety
and high abundance of sodium. However, the lack of high-performance anode materials …

Crystal structure predictions based on first-principles calculations have gained great
success in materials science and solid state physics. However, the remaining challenges …

Lithium–sulfur (Li–S) batteries are highly expected because of their high theoretical specific
capacity and energy density. However, its application still faces challenges, including the …

The high-pressure phases and superconductivity of CaYH 12 have been explored by using
a particle swarm optimization structure prediction methodology in combination with first …