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

TL;DR

This study investigates how Hubbard and van der Waals corrections affect DFT calculations of the epsilon-zeta transition pressure in solid oxygen, showing Hubbard correction's superior impact on accuracy.

Contribution

It demonstrates that including Hubbard correction significantly improves the prediction of transition pressure in solid oxygen compared to van der Waals correction.

Findings

Hubbard correction raises predicted transition pressure closer to experimental value

van der Waals correction slightly increases the transition pressure

Hubbard correction has a more substantial impact than van der Waals correction

Abstract

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