Article Dans Une Revue Journal of Materials Chemistry C Année : 2025

Prediction of high-temperature superconductivity in LaH<sub>4</sub> at low pressures

Christopher Renskers
Sakun Duwal
Timothy Elmslie
  • Fonction : Auteur
Elena R. Margine

Résumé

Superconducting hydrides have received significant attention in the last decade due to their potential for room-temperature superconductivity. However, achieving high critical temperatures (Tcs) typically requires extreme pressures exceeding 150 GPa. Recently, a new, low-pressure R[3 with combining macron]m-LaH4 phase was observed to form above approximately 20 GPa. Here, we perform first-principles calculations to investigate the electron–phonon interactions and superconducting properties of the new phase across a range of pressures. At the harmonic level, the system is found to be dynamically unstable, but this is remedied through the inclusion of anharmonic effects. We estimate that Tc reaches up to 115 K at 25 GPa, driven by a high density of states at the Fermi level (NF) and soft phonon modes. However, superconductivity is suppressed with increasing pressure, as Tc rapidly decreases to 34 K at 60 GPa and 11 K at 100 GPa, due to a reduction in NF and phonon hardening.

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Dates et versions

hal-05294688 , version 1 (02-10-2025)

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Christopher Renskers, Catalin D. Spataru, Marios Zacharias, Sakun Duwal, Timothy Elmslie, et al.. Prediction of high-temperature superconductivity in LaH<sub>4</sub> at low pressures. Journal of Materials Chemistry C, 2025, ⟨10.1039/d5tc02600h⟩. ⟨hal-05294688⟩
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