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    Theoretical prediction of strong-coupling superconductivity in a hypothetical NaAlH3 phase at ambient pressure

    Izabela A. Wrona1, Yinwei Li2, Radoslaw Szczesniak3, and Artur P. Durajski1,*

    • *Contact author: artur.durajski@pcz.pl

    Phys. Rev. B 113, 144511 – Published 21 April, 2026

    DOI: https://doi.org/10.1103/mhxb-8yqd

    Abstract

    We present a comprehensive first-principles investigation of a hypothetical cubic Pm3¯m phase of the ternary hydride NaAlH3, focusing on its lattice dynamics, electronic structure, and electron-phonon-mediated superconducting properties at ambient pressure. Using density functional theory and the Migdal-Eliashberg formalism, we find an exceptionally strong electron-phonon coupling (λ=2.23), resulting in a superconducting critical temperature of up to 73.7 K for a Coulomb pseudopotential μ*=0.1. Phonon dispersion calculations, complemented by ab initio molecular dynamics simulations, indicate dynamic and thermal stability within the adopted theoretical framework. The electronic structure exhibits a metallic character with substantial contributions from Al- and Na-derived states at the Fermi level. The resulting superconducting gap ratio (2Δ(0)/kBTc≈4.8) and specific heat jump (ΔC/γTc≈2.2) significantly exceed BCS weak-coupling predictions, highlighting the strong-coupling nature of superconductivity in this hypothetical phase.

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