First-Principles Calculations of Electronic Band Structures of High Pressure Phase of Solid Oxygen

抄録

First-principles calculations are performed for electronic structures of diatomic and monatomic phases of solid oxygen. At large volumes (low pressures) of diatomic phases an insulating antiferromagnetic state is the most stable. With decreasing the volume (increasing the pressure) the magnetic moment decreases and finally a paramagnetic metallic state becomes the most stable. The metallic state is realized by band overlapping. Finally it is shown that transition from β-Polonium to bcc structure in the monatomic phase will be hard to occur in the pressure region accessible by experiments.