Two-gap superconductivity and decisive role of rare-earth $d$ electrons in infinite-layer nickelates
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| Format: | Preprint |
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2022
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| _version_ | 1866910611416285184 |
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| author | Li, Zhenglu Louie, Steven G. |
| author_facet | Li, Zhenglu Louie, Steven G. |
| contents | We present a theoretical prediction of a phonon-mediated two-gap superconductivity in infinite-layer nickelates Nd$_{0.8}$Sr$_{0.2}$NiO$_2$ by performing $\textit{ab initio}$ $GW$ and $GW$ perturbation theory calculations. Electron $GW$ self-energy effects significantly alter the characters of the two-band Fermi surface and enhance the electron-phonon coupling, compared with results based on density functional theory. Solutions of the fully $\textbf{k}$-dependent anisotropic Eliashberg equations yield two dominant $s$-wave superconducting gaps - a large gap on a band of rare-earth Nd $d$ and interstitial orbital characters and a small gap on a band of transition-metal Ni $d$ character. Increasing hole doping induces a non-rigid-band response in the electronic structure, leading to a rapid drop of the superconducting $T_c$ in the overdoped regime in agreement with experiments. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2210_12819 |
| institution | arXiv |
| publishDate | 2022 |
| record_format | arxiv |
| spellingShingle | Two-gap superconductivity and decisive role of rare-earth $d$ electrons in infinite-layer nickelates Li, Zhenglu Louie, Steven G. Superconductivity Materials Science Strongly Correlated Electrons We present a theoretical prediction of a phonon-mediated two-gap superconductivity in infinite-layer nickelates Nd$_{0.8}$Sr$_{0.2}$NiO$_2$ by performing $\textit{ab initio}$ $GW$ and $GW$ perturbation theory calculations. Electron $GW$ self-energy effects significantly alter the characters of the two-band Fermi surface and enhance the electron-phonon coupling, compared with results based on density functional theory. Solutions of the fully $\textbf{k}$-dependent anisotropic Eliashberg equations yield two dominant $s$-wave superconducting gaps - a large gap on a band of rare-earth Nd $d$ and interstitial orbital characters and a small gap on a band of transition-metal Ni $d$ character. Increasing hole doping induces a non-rigid-band response in the electronic structure, leading to a rapid drop of the superconducting $T_c$ in the overdoped regime in agreement with experiments. |
| title | Two-gap superconductivity and decisive role of rare-earth $d$ electrons in infinite-layer nickelates |
| topic | Superconductivity Materials Science Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2210.12819 |