Ambient pressure high temperature superconductivity in RbPH$_3$ facilitated by ionic anharmonicity
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arXiv
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| Autori principali: | , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| author | Dangić, Đorđe Fang, Yue-Wen Cerqueira, Tiago F. T. Sanna, Antonio Marques, Miguel A. L. Errea, Ion |
| author_facet | Dangić, Đorđe Fang, Yue-Wen Cerqueira, Tiago F. T. Sanna, Antonio Marques, Miguel A. L. Errea, Ion |
| contents | Recent predictions of metastable high-temperature hydride superconductors give hope that superconductivity at ambient conditions is within reach. In this work, we predict RbPH$_3$ as a new compound with a superconducting critical temperature around 100 K at ambient pressure, dynamically stabilized thanks to ionic quantum anharmonic effects. RbPH$_3$ is thermodynamically stable at 30 GPa in a perovskite $Pm\bar{3}m$ phase, allowing its experimental synthesis at moderate pressures far from the megabar regime. With lowering pressure it is expected to transform to a $R3m$ phase that should stay dynamically stable thanks to quantum fluctuations down to ambient pressures. Both phases are metallic, with the $R3m$ phase having three distinct Fermi surfaces, composed mostly of states with phosphorus and hydrogen character. The structures are held together by strong P-H covalent bonds, resembling the pattern observed in the high-temperature superconducting H$_3$S, with extra electrons donated by rubidium. These results demonstrate that quantum ionic fluctuations, neglected thus far in high-throughput calculations, can stabilize at ambient pressure hydride superconductors with a high critical temperature. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_03822 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Ambient pressure high temperature superconductivity in RbPH$_3$ facilitated by ionic anharmonicity Dangić, Đorđe Fang, Yue-Wen Cerqueira, Tiago F. T. Sanna, Antonio Marques, Miguel A. L. Errea, Ion Superconductivity Recent predictions of metastable high-temperature hydride superconductors give hope that superconductivity at ambient conditions is within reach. In this work, we predict RbPH$_3$ as a new compound with a superconducting critical temperature around 100 K at ambient pressure, dynamically stabilized thanks to ionic quantum anharmonic effects. RbPH$_3$ is thermodynamically stable at 30 GPa in a perovskite $Pm\bar{3}m$ phase, allowing its experimental synthesis at moderate pressures far from the megabar regime. With lowering pressure it is expected to transform to a $R3m$ phase that should stay dynamically stable thanks to quantum fluctuations down to ambient pressures. Both phases are metallic, with the $R3m$ phase having three distinct Fermi surfaces, composed mostly of states with phosphorus and hydrogen character. The structures are held together by strong P-H covalent bonds, resembling the pattern observed in the high-temperature superconducting H$_3$S, with extra electrons donated by rubidium. These results demonstrate that quantum ionic fluctuations, neglected thus far in high-throughput calculations, can stabilize at ambient pressure hydride superconductors with a high critical temperature. |
| title | Ambient pressure high temperature superconductivity in RbPH$_3$ facilitated by ionic anharmonicity |
| topic | Superconductivity |
| url | https://arxiv.org/abs/2411.03822 |