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 …

The structure prediction at the atomic level is emerging as a state-of-the-art approach to
accelerate the functionality-driven discovery of materials. By combining the global swarm …

We have developed a method for crystal structure prediction from “scratch” through particle-
swarm optimization (PSO) algorithm within the evolutionary scheme. PSO technique is …

Under pressure, metals exhibit increasingly shorter interatomic distances. Intuitively, this
response is expected to be accompanied by an increase in the widths of the valence and …

Under high pressure,“simple” lithium (Li) exhibits complex structural behavior, and even
experiences an unusual metal-to-semiconductor transition, leading to topics of interest in the …

We report a novel phase of carbon possessing a monoclinic C 2/m structure (8 atoms/cell)
identified using an ab initio evolutionary structural search. This polymorph, which we call M …

Recent theoretical and experimental studies have produced several unusual and interesting
results on dense lithium, the first metal in the periodic table. These include the deviation from …

The search for the stable monatomic forms of solid nitrogen is of great importance in view of
its potential application as a high-energy-density material. Based on the results of …

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 …

Icosahedral quasicrystals (IQCs) are a form of matter that is ordered but not periodic in any
direction. All reported IQCs are intermetallic compounds and either of face-centred …