First-Principles Investigations of the Phase Transition and Optical Properties of Solid Oxygen

Using density-functional-theory calculations, a monoclinic metallic post-ζ phase (space group C2/c) is predicted at 215 GPa. The calculated phonon dispersion curves suggest that this structure is stable at least up to 310 GPa. Oxygen remains a molecular crystal and there is no dissociation in the related pressure range. Moreover, it is found that the phase transition from ζ to post−ζ phase is attributed to phonon softening. The significant change in the optical properties can be used to identify the phase transition.