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arXiv · 1803.06619

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

Le The Anh·Masahiro Wada·Hiroshi Fukui·Toshiaki Iitaka
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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.

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Le The Anh, Masahiro Wada, Hiroshi Fukui, Toshiaki Iitaka. 2018-03-18. The impact of Hubbard- and van der Waals-corrections on the DFT calculation of epsilon-zeta transition pressure in solid oxygen. https://arxiv.org/abs/1803.06619

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