The pressure-induced insulator-metal transition of solid oxygen - band-structure calculations

The pressure-induced insulator-metal transition in molecular solid oxygen is investigated by calculating the electronic band structures as a function of volume. At large volumes (low pressures) an insulating antiferromagnetic state is the most stable. On decreasing the volume (increasing the pressure) an antiferromagnetic metallic state is realized by band overlapping and finally a paramagnetic metallic state becomes the most stable.