Structure, Bonding, and Geochemistry of Xenon at High Pressures
Although xenon becomes metallic at pressures above about 100 gigapascals, a combination of quantum mechanical calculations and high pressure–temperature experiments reveals no …
Relaxation of Crystals with the Quasi-Newton Method
A quasi-Newton method is used to simultaneously relax the internal coordinates and lattice parameters of crystals under pressure.
Possibility of Li-Mg and Al-Mg hydrides being metallic
Within the framework of the local-density approximation and the ab initio pseudopotential theory, it is shown that alloying of MgH2 with Li or Al may be described in terms of the …