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Molecular hydrogen in the N-doped LuH3 system as a possible path to superconductivity

Author

Listed:
  • Cesare Tresca

    (Università degli Studi dell’Aquila)

  • Pietro Maria Forcella

    (Università degli Studi dell’Aquila)

  • Andrea Angeletti

    (University of Vienna, Vienna Doctoral School in Physics
    University of Vienna)

  • Luigi Ranalli

    (University of Vienna, Vienna Doctoral School in Physics
    University of Vienna)

  • Cesare Franchini

    (University of Vienna
    Università di Bologna)

  • Michele Reticcioli

    (University of Vienna)

  • Gianni Profeta

    (Università degli Studi dell’Aquila
    Università degli Studi dell’Aquila)

Abstract

The discovery of ambient superconductivity would mark an epochal breakthrough long-awaited for over a century, potentially ushering in unprecedented scientific and technological advancements. The recent findings on high-temperature superconducting phases in various hydrides under high pressure have ignited optimism, suggesting that the realization of near-ambient superconductivity might be on the horizon. However, the preparation of hydride samples tends to promote the emergence of various metastable phases, marked by a low level of experimental reproducibility. Identifying these phases through theoretical and computational methods entails formidable challenges, often resulting in controversial outcomes. In this paper, we consider N-doped LuH3 as a prototypical complex hydride: By means of machine-learning-accelerated force-field molecular dynamics, we have identified the formation of H2 molecules stabilized at ambient pressure by nitrogen impurities. Importantly, we demonstrate that this molecular phase plays a pivotal role in the emergence of a dynamically stable, low-temperature, experimental-ambient-pressure superconductivity. The potential to stabilize hydrogen in molecular form through chemical doping opens up a novel avenue for investigating disordered phases in hydrides and their transport properties under near-ambient conditions.

Suggested Citation

  • Cesare Tresca & Pietro Maria Forcella & Andrea Angeletti & Luigi Ranalli & Cesare Franchini & Michele Reticcioli & Gianni Profeta, 2024. "Molecular hydrogen in the N-doped LuH3 system as a possible path to superconductivity," Nature Communications, Nature, vol. 15(1), pages 1-7, December.
  • Handle: RePEc:nat:natcom:v:15:y:2024:i:1:d:10.1038_s41467-024-51348-z
    DOI: 10.1038/s41467-024-51348-z
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