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First-principles study on superconductivity of solid oxygen
Authors:Takahiro Ishikawa  Kenta Mukai  Katsuya Shimizu
Affiliation:1. KYOKUGEN, Center for Quantum Science and Technology under Extreme Conditions, Osaka University , 1-3 Machikaneyama-cho, Toyonaka , Osaka , 560-8531 , Japan ishikawa@cqst.osaka-u.ac.jp;3. KYOKUGEN, Center for Quantum Science and Technology under Extreme Conditions, Osaka University , 1-3 Machikaneyama-cho, Toyonaka , Osaka , 560-8531 , Japan
Abstract:The superconductivity of solid oxygen in ζ phase was investigated by first-principles calculations based on the density functional theory. Using a monoclinic C2/m structure, we calculated the superconducting transition temperature by the Allen–Dynes formula and obtained 2.4 K at 100 GPa for the effective screened Coulomb repulsion constant μ* of 0.13. The transition temperature slowly decreases with increasing pressure and becomes 1.3 K at 200 GPa. The phonon analysis shows that the electron–phonon coupling is dominantly enhanced by the intermolecular vibrations of O2 rather than the intramolecular ones. The phonon modes showing the strong electron–phonon coupling were found to be concentrated in the phonon frequency range of 100–150 cm?1 at around the M-point in the Brillouin zone.
Keywords:first-principles calculation  oxygen  superconductivity  phonon
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