Synchrotron sources with high photon flux, small source size, and broad energy range have
revolutionized ultrafine characterization of condensed matter. With the addition of the …

Materials at high pressures and temperatures are of great interest for planetary science and
astrophysics, warm dense-matter physics and inertial confinement fusion research …

The theoretical exploration of the phase diagrams of binary hydrides under pressure using
ab initio crystal structure prediction techniques coupled with first principles calculations has …

Hydrogen, the simplest and most abundant element in the Universe, develops a remarkably
complex behaviour upon compression. Since Wigner predicted the dissociation and …

Crystal structure prediction at high pressures unbiased by any prior known structure
information has recently become a topic of considerable interest. We here present a short …

Over the past decade, a combination of crystal structure prediction techniques and
experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides …

The metallization of high-pressure hydrogen, together with the associated molecular to
atomic transition, is one of the most important problems in the field of high-pressure physics …

A theoretical study is reported of the molecular-to-atomic transition in solid hydrogen at high
pressure. We use the diffusion quantum Monte Carlo method to calculate the static lattice …

The phase diagram of high-pressure hydrogen is of great interest for fundamental research,
planetary physics, and energy applications. A first-order phase transition in the fluid phase …

First-principles calculations coupled with evolutionary algorithms have been employed to
predict the structures of hydrides of the alkali metals and alkaline earth metals under …