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The aim of this study is to clarify the physics which governs the transitionfrom epsilon phase to zeta phase of solid oxygen observed experimentally at 96GPa using density functional theory (DFT). The transition was predicted at 40GPa with PBE functional. Then the Hubbard correction was added to enhance thelocalization of p-orbital of oxygen. The epsilon-zeta transition pressure wassignificantly improved to 70 GPa. Finally, we included the non-local van derWaals correction. The transition pressure slightly increases to 80 GPa. Theseresults demonstrate that the contribution from Hubbard term is superior to vander Waals term.

The impact of Hubbard- and van der Waals-corrections on the DFT calculation of epsilon-zeta transition pressure in solid oxygen