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 …

High pressure can fundamentally alter the bonding patterns of light elements and their
compounds, leading to the unexpected formation of materials with unusual chemical and …

Despite the rapid improvement of photovoltaic (PV) efficiency in hybrid organic–inorganic
metal halide perovskites (HOIPs), the fabrication procedure of a compact thin film in a large …

Using the unbiased structure searching CALYPSO techniques and the first-principles
calculations, we predicted a phase transition in iron pernitride (FeN 2) at 22 GPa from the …

Various nitrogen species in nitrides are fascinating since they often appear with these nitride
as superconductors, hard materials, and high-energy density. As a typical complex, though …

Aggregates of ilmenite with varying amounts of rutile, ferropseudobrookite, and pseudorutile
in suevites from the Ries impact structure have been analyzed by light microscopy …

The past two decades in modern astronomy have seen astounding success in discovering
planets orbiting stars beyond the solar system. Starting with the first detections of planets …

The pressure-induced formation of a hexagonal phase (P6/m, Z= 2) of LiN 3 is predicted by
particle swarm optimization (PSO) structural search at zero temperature and pressure of> …

This article is dedicated to the occurrence, relevance, and structure of minerals whose
formation involves high pressure. This includes minerals that occur in the interior of the Earth …

Titanium dioxide (TiO2) is one of the important functional materials owing to its diverse
applications in many fields of chemistry, physics, nanoscience, and technology. Hundreds of …