First Principles Study of Rare-Gas Solids Under High Compression

Crystal structures and metallization of the rare-gas solids at high pressures were studied with the first principles. The enthalpy differences of the rare-gas solids show that no phase transition occurs for He and Ar, while Ne, Kr, Xe undergo a phase transition from the fcc to the hcp structure at pressures of about 192, 95 and 40 GPa, respectively. From the band gaps, we found that the insulator-metal transition for He, Ne, Ar, Kr and Xe should occur around 22 000, 319 000, 578, 365, and 149 GPa, respectively.