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

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 …

The computational prediction of new materials for specific applications hinges on the ability
to prophesize their crystal structures prior to their synthesis. This is just one of the reasons …

Experimental studies of compressed matter are now routinely conducted at pressures
exceeding 1 mln atm (100 GPa) and occasionally at pressures greater than 10 mln atm (1 …

Evolutionary algorithms (EAs) coupled with density functional theory (DFT) calculations have
been used to predict the most stable hydrides of phosphorus (PH n, n= 1–6) at 100, 150, and …

At high pressure, the typical behavior of elements dictated by the periodic table—including
oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few—is …

Layer Li-BC compounds have been shown to have feasible superconductivity. Using the
adaptive genetic algorithm, we predict the structures of the Li-BC system at 100 GPa. We …

A multitude of observed boron-based materials have outstanding superconducting,
mechanical, and refractory properties. Yet, the structure, the composition, and the very …

LiB, a predicted layered compound analogous to the MgB 2 superconductor, has been
recently synthesized via cold compression and quenched to ambient pressure, yet its …

Transition metal borides (TMBs) have received great interest since these intriguing borides
could be considered potential applications for designing exotic materials with distinguished …