摘要Using density-functional-theory calculations, a monoclinic metallic post-ζ phase (space group C2/c) is predicted at 215 GPa. The calculated phonon dispersion curves suggest that this structure is stable at least up to 310 GPa. Oxygen remains a molecular crystal and there is no dissociation in the related pressure range. Moreover, it is found that the phase transition from ζ to post−ζ phase is attributed to phonon softening. The significant change in the optical properties can be used to identify the phase transition.
Abstract：Using density-functional-theory calculations, a monoclinic metallic post-ζ phase (space group C2/c) is predicted at 215 GPa. The calculated phonon dispersion curves suggest that this structure is stable at least up to 310 GPa. Oxygen remains a molecular crystal and there is no dissociation in the related pressure range. Moreover, it is found that the phase transition from ζ to post−ζ phase is attributed to phonon softening. The significant change in the optical properties can be used to identify the phase transition.
LIU Yan-Hui;DUAN De-Fang;WANG Lian-Cheng;ZHU Chun-Ye;CUI Tian**. First-Principles Investigations of the Phase Transition and Optical Properties of Solid Oxygen[J]. 中国物理快报, 2010, 27(12): 127102-127102.
LIU Yan-Hui, DUAN De-Fang, WANG Lian-Cheng, ZHU Chun-Ye, CUI Tian**. First-Principles Investigations of the Phase Transition and Optical Properties of Solid Oxygen. Chin. Phys. Lett., 2010, 27(12): 127102-127102.
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