Abstract Inspired by the recent experimental reports of metallic hydrogen [Science 355 (2017) 715, Nature, 577 (2020) 631], we have reexamined the metallization and superconductivity of solid hydrogen in the pressure range of interest. Based on high quality calculations with zero-point vibrations and van der Waals (vdW) corrections, hydrogen is disclosed to metallize at about 485 GPa via the phase transition from insulate molecular C2/c-24 to metallic molecular Cmca-4, then dissociate into atomic phase with increasing pressure to 600 GPa. Further analyses demonstrate that vdW interaction can reduce the H-H distances in the metallic molecular Cmca-4, thus pulling down the contributions from phonon frequencies and electronic structures to electron-phonon coupling λ, and resulting in the declining superconducting T c . Meanwhile, slightly influence on these cases can be found in metallic atomic I41/amd by vdW correction. Our results indicate that aspirational room-temperature superconductivity in solid hydrogen requires a high pressure beyond 600 GPa.

中文翻译：

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固体氢中金属化和超导性的演变

摘要 受近期金属氢实验报告的启发 [Science 355 (2017) 715, Nature, 577 (2020) 631]，我们重新研究了在感兴趣的压力范围内固体氢的金属化和超导性。基于具有零点振动和范德华 (vdW) 校正的高质量计算，揭示氢通过从绝缘分子 C2/c-24 到金属分子 Cmca-4 的相变在约 485 GPa 下金属化，然后解离成压力增加到 600 GPa。进一步的分析表明，vdW 相互作用可以减少金属分子 Cmca-4 中的 HH 距离，从而降低声子频率和电子结构对电子 - 声子耦合 λ 的贡献，并导致超导 T c 下降。同时，通过 vdW 校正可以在金属原子 I41/amd 中发现对这些情况的轻微影响。我们的结果表明，固体氢中理想的室温超导性需要超过 600 GPa 的高压。