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

TL;DR

This study predicts that a hypothetical NaAlH3 phase could exhibit strong-coupling superconductivity with a critical temperature up to 73.7 K at ambient pressure, based on first-principles calculations.

Contribution

It provides the first theoretical prediction of strong-coupling superconductivity in a hypothetical NaAlH3 phase at ambient conditions.

Findings

Electron-phonon coupling constant λ=2.23 indicating strong coupling

Superconducting critical temperature T_c up to 73.7 K

Superconducting gap ratio 2Δ(0)/k_B T_c ≈ 4.8, exceeding BCS predictions

Abstract

We present a comprehensive first-principles investigation of a hypothetical cubic Pm-3m 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 ($\lambda=2.23$), resulting in a superconducting critical temperature of up to 73.7 K for a Coulomb pseudopotential $\mu^* = 0.1$. 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 ($2\Delta(0)/k_B T_c \approx 4.8$) and specific heat jump ($\Delta C/\gamma T_c \approx 2.2$) significantly exceed BCS weak-coupling predictions, highlighting the strong-coupling nature of superconductivity in this hypothetical phase.