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...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 （ to post-ζ phase is attributed to phonon softening, The significant change in the optical properties can be used to identify the phase transition.展开更多
基金Supported by the National Basic Research Program of China under Nos 2011CB808200 and 2005CB724400, the National Natural Science Foundation of China under Grant Nos 51032001, 11064015, 11074090, 10979001 and 10664005, and the Cheung Kong Scholars Program of China.
文摘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 （ to post-ζ phase is attributed to phonon softening, The significant change in the optical properties can be used to identify the phase transition.
