STRUCTURAL PHASE TRANSITIONS AND MECHANICAL PROPERTIES OF OsO2 UNDER HIGH PRESSURE
The structural phase transitions, mechanical properties and electronic structures of OsO 2 under high pressure are systemically investigated by the first-principles plane-wave basis pseudopotential calculations. The possible pressure-induced transition sequence in OsO 2 may be the rutile, pyrite and fluorite phases, and the stable CaCl 2 structure is not found. The fluorite phase has high bulk modulus (355.3 GPa), large shear modulus G (267.9 GPa), and huge elastic constant C44 (292.7 GPa), and consequently is an excellent candidate of superhard materials. Crystal structures, valence electron densities, band structures, DOS and PDOS of the rutile, pyrite and fluorite phases of OsO 2 have also been carefully analyzed to elucidate their mechanical properties.