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    Interstitial s states and chemical pressure as key drivers of enhanced electron-phonon coupling in infinite-layer nickelates

    Jing-Yang You*

    • Peng Huanwu Collaborative Center for Research and Education, Beihang University, Beijing 100191, China

    • *Contact author: phyjyy@buaa.edu.cn

    Phys. Rev. B 113, 064510 – Published 23 February, 2026

    DOI: https://doi.org/10.1103/xqm6-wr7n

    Abstract

    The pairing mechanism in infinite-layer nickelates (RNiO2) remains highly debated. Conventional density functional theory (DFT) predicts a weak electron-phonon coupling (EPC) that fails to account for the observed superconducting transition temperatures (Tc), but such estimates are limited by the well-known inability of DFT to capture strong electronic correlations. Here, we develop a consistent theoretical framework combining DFT with the GW method to quantitatively assess the electron-phonon coupling (EPC) strength across the nickelate series (R = La, Nd, Sm), and predict a novel actinide analogue (R = Ac). Our calculations reveal that GW self-energy effects substantially renormalizes the interstitial states and rare-earth d bands, bringing them closer to the Fermi level and dramatically enhancing EPC. This enhancement follows a clear monotonic trend from La to Sm, driven by a cooperative chemical-pressure mechanism (lanthanide contraction) that simultaneously increases the electronic density of states and hardens the relevant phonon modes. This synergy is consistent with the experimentally observed rise in Tc and optimizes the high Tc in SmNiO2. Extending this framework, we predict AcNiO2 as a promising actinide analogue with moderate EPC, providing a critical testbed for disentangling the respective roles of the rare-earth d and interstitial-s orbitals. Our work suggests EPC as a sizable and systematically tunable contributor to superconductivity in nickelates and offers a quantitative bridge between theory and experiment within our GW framework, particularly regarding the critical role of interstitial states and chemical pressure, as recently revealed by angle-resolved photoemission spectroscopy.

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