Theoretical Study of Geometries and Electronic Structures of Solid Oxygen under High Pressures

Abstract

We have theoretically studied the geometries and electronic structures of solid oxygen under high pressures. The calculations were performed by using a first-principles method based on the density-functional theory combined with a scissors method to correct the energy gap appropriately. We found that the molecular dissociation does not occur at the metallization pressure. Furthermore, we found that spin polarization is largely decreased by the application of pressure and almost disappears at the metallization pressure.