Theoretical prediction of strong-coupling superconductivity in a hypothetical NaAlH3 phase at ambient pressure
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arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2026
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| _version_ | 1866910162171723776 |
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| author | Wrona, Izabela A. Li, Yinwei Szczesniak, Radoslaw Durajski, Artur P. |
| author_facet | Wrona, Izabela A. Li, Yinwei Szczesniak, Radoslaw Durajski, Artur P. |
| contents | 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 ($λ=2.23$), 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 ($2Δ(0)/k_B T_c \approx 4.8$) and specific heat jump ($ΔC/γT_c \approx 2.2$) significantly exceed BCS weak-coupling predictions, highlighting the strong-coupling nature of superconductivity in this hypothetical phase. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_22300 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Theoretical prediction of strong-coupling superconductivity in a hypothetical NaAlH3 phase at ambient pressure Wrona, Izabela A. Li, Yinwei Szczesniak, Radoslaw Durajski, Artur P. Superconductivity Materials Science 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 ($λ=2.23$), 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 ($2Δ(0)/k_B T_c \approx 4.8$) and specific heat jump ($ΔC/γT_c \approx 2.2$) significantly exceed BCS weak-coupling predictions, highlighting the strong-coupling nature of superconductivity in this hypothetical phase. |
| title | Theoretical prediction of strong-coupling superconductivity in a hypothetical NaAlH3 phase at ambient pressure |
| topic | Superconductivity Materials Science |
| url | https://arxiv.org/abs/2604.22300 |