2018/03/18 by Le The Anh, Anh, Le The, Masahiro Wada +5
Chemistry · Earth and Planetary Sciences · #Chemical Thermodynamics and Molecular Structure #FOS: Physical sciences #High-pressure geophysics and materials #Inorganic Fluorides and Related Compounds #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.1803.06619
openalex publication_date 2018/03/18 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.