Large impact of phonon lineshapes on the superconductivity of solid hydrogen
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arXiv
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| Main Authors: | , , , , |
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| Format: | Preprint |
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2023
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| _version_ | 1866916171288150016 |
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| author | Dangić, Đorđe Monacelli, Lorenzo Bianco, Raffaello Mauri, Francesco Errea, Ion |
| author_facet | Dangić, Đorđe Monacelli, Lorenzo Bianco, Raffaello Mauri, Francesco Errea, Ion |
| contents | Phonon anharmonicity plays a crucial role in determining the stability and vibrational properties of high-pressure hydrides. Furthermore, strong anharmonicity can render phonon quasiparticle picture obsolete questioning standard approaches for modeling superconductivity in these material systems. In this work, we show the effects of non-Lorentzian phonon lineshapes on the superconductivity of high-pressure solid hydrogen. We calculate the superconducting critical temperature T$_\mathrm{C}$ \emph{ab initio} considering the full phonon spectral function and show that it overall enhances the T$_\mathrm{C}$ estimate. The anharmonicity-induced phonon softening exhibited in spectral functions increases the estimate of the critical temperature, while the broadening of phonon lines due to phonon-phonon interaction decreases it. Our calculations also reveal that superconductivity emerges in hydrogen in the $Cmca-12$ molecular phase VI at pressures between 450 and 500 GPa and explain the disagreement between the previous theoretical results and experiments. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2303_07962 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Large impact of phonon lineshapes on the superconductivity of solid hydrogen Dangić, Đorđe Monacelli, Lorenzo Bianco, Raffaello Mauri, Francesco Errea, Ion Superconductivity Phonon anharmonicity plays a crucial role in determining the stability and vibrational properties of high-pressure hydrides. Furthermore, strong anharmonicity can render phonon quasiparticle picture obsolete questioning standard approaches for modeling superconductivity in these material systems. In this work, we show the effects of non-Lorentzian phonon lineshapes on the superconductivity of high-pressure solid hydrogen. We calculate the superconducting critical temperature T$_\mathrm{C}$ \emph{ab initio} considering the full phonon spectral function and show that it overall enhances the T$_\mathrm{C}$ estimate. The anharmonicity-induced phonon softening exhibited in spectral functions increases the estimate of the critical temperature, while the broadening of phonon lines due to phonon-phonon interaction decreases it. Our calculations also reveal that superconductivity emerges in hydrogen in the $Cmca-12$ molecular phase VI at pressures between 450 and 500 GPa and explain the disagreement between the previous theoretical results and experiments. |
| title | Large impact of phonon lineshapes on the superconductivity of solid hydrogen |
| topic | Superconductivity |
| url | https://arxiv.org/abs/2303.07962 |