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

Izabela A. Wrona; Yinwei Li; Radoslaw Szczesniak; Artur P. Durajski

doi:10.1103/mhxb-8yqd

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

Izabela A. Wrona, Yinwei Li, Radoslaw Szczesniak, Artur P. Durajski

DOI 10.1103/mhxb-8yqd · Physical Review B

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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.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
NaAlH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	73.7	Pressure unresolved	unknown
H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	203	155 GPa	unknown
LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	255	180 GPa	unknown
CaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	210	160 GPa	unknown
YH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	224	166 GPa	unknown
YH9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	243	201 GPa	unknown
LaBeH8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	110	80 GPa	unknown
LaB2H8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	105	90 GPa	unknown
CaAlH7 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	60	50 GPa	unknown
RbAlH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	86	15 GPa	unknown
KAlH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	74	3.5 GPa	unknown