Two-gap superconductivity and decisive role of rare-earth $d$ electrons in infinite-layer nickelates

arxiv(2022)

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摘要
The discovery of superconductivity in infinite-layer nickelates, with transition temperature ($T_c$) up to 23 K, provides an exciting new avenue to study correlated electrons and emergent phases. Superconductivity in the nickelates has been mostly perceived to be unconventional and originated from the Ni $d$-electrons due to its analog to cuprate superconductors. The conventional mechanism for superconductivity - phonon-mediated pairing - was presumably ruled out because density functional theory (DFT) calculations reported a very weak electron-phonon coupling in the nickelates. Here, by including electron self-energy effects on the electronic structure and electron-phonon coupling (with $\textit{ab initio}$ $GW$ calculations), we discover that infinite-layer Nd$_{0.8}$Sr$_{0.2}$NiO$_2$ is a dominantly two-gap phonon-mediated superconductor. We show electron correlations alter the character of its multi-band Fermi surface and also strongly enhance the electron-phonon coupling, leading to a large $T_c$ in agreement with experiment. The computed electron-phonon coupling constant $\lambda$ is enhanced by an unprecedented factor of 5.5 as compared to DFT. Solutions of the anisotropic Eliashberg equations yield two dominant $s$-wave gaps - a large gap on states of rare-earth Nd $d$-electron and interstitial orbital characters but a small gap on those of transition-metal Ni $d$-electron character. The superconducting quasiparticle density of states prominently reflects the two-gap nature and explains well tunneling experiments. Our results demonstrate that the phonon mechanism accounts for superconductivity in the nickelates, revealing an unforeseen two-gap $s$-wave nature as well as providing new insights to demystify the similarities and distinctions between the nickelate and cuprate superconductors.
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关键词
two-gap,rare-earth,infinite-layer
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