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| Hauptverfasser: | , , , |
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| Format: | Preprint |
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2024
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| Online-Zugang: | https://arxiv.org/abs/2411.09966 |
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| _version_ | 1866915021946093568 |
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| author | Lu, Shaocong Akashi, Ryosuke Kawamura, Mitsuaki Tsuneyuki, Shinji |
| author_facet | Lu, Shaocong Akashi, Ryosuke Kawamura, Mitsuaki Tsuneyuki, Shinji |
| contents | The superconducting properties of uniformly hole-doped perovskite hydride KMgH$_3$ with varying doping concentration and lattice parameter corresponding to different pressures were investigated from first principles. The superconducting transition temperature ($T_{\mathrm{c}}$) was predicted from the density functional theory for superconductors (SCDFT), where the effects of lattice anharmonicity and spin-fluctuation were considered and examined. Although lattice anharmonicity tends to suppress superconductivity around the edge of dynamical stability, where the phase is stabilized due to anharmonic effects, $T_{\mathrm{c}}$ is enhanced. In the hole-doped \ce{KMgH3}, substantial spin-fluctuation (SF) effects were discovered, which counters the phonon-mediated pairing and decreases $T_{\mathrm{c}}$. Such anomalously strong SF is evaluated for similar hydrides, where the hydrogen 1-$s$ bands are isolated at the Fermi level, and its correlation with the electronics density of states was explored. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_09966 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Assessing the possible superconductivity in doped perovskite hydride KMgH$_3$: Effects of lattice anharmonicity and spin fluctuations Lu, Shaocong Akashi, Ryosuke Kawamura, Mitsuaki Tsuneyuki, Shinji Superconductivity The superconducting properties of uniformly hole-doped perovskite hydride KMgH$_3$ with varying doping concentration and lattice parameter corresponding to different pressures were investigated from first principles. The superconducting transition temperature ($T_{\mathrm{c}}$) was predicted from the density functional theory for superconductors (SCDFT), where the effects of lattice anharmonicity and spin-fluctuation were considered and examined. Although lattice anharmonicity tends to suppress superconductivity around the edge of dynamical stability, where the phase is stabilized due to anharmonic effects, $T_{\mathrm{c}}$ is enhanced. In the hole-doped \ce{KMgH3}, substantial spin-fluctuation (SF) effects were discovered, which counters the phonon-mediated pairing and decreases $T_{\mathrm{c}}$. Such anomalously strong SF is evaluated for similar hydrides, where the hydrogen 1-$s$ bands are isolated at the Fermi level, and its correlation with the electronics density of states was explored. |
| title | Assessing the possible superconductivity in doped perovskite hydride KMgH$_3$: Effects of lattice anharmonicity and spin fluctuations |
| topic | Superconductivity |
| url | https://arxiv.org/abs/2411.09966 |