Molecular hydrogen in the N-doped LuH<sub>3</sub> system as a possible path to superconductivity

Author(s)
Cesare Tresca, Pietro Maria Forcella, Andrea Angeletti, Luigi Ranalli, Cesare Franchini, Michele Reticcioli, Gianni Profeta
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.

Organisation(s)
Computational Materials Physics
External organisation(s)
University of L'Aquila, University of Bologna
Journal
Nature Communications
Volume
15
No. of pages
7
ISSN
2041-1723
DOI
https://doi.org/10.1038/s41467-024-51348-z
Publication date
08-2024
Peer reviewed
Yes
Austrian Fields of Science 2012
103033 Superconductivity, 103018 Materials physics, 103009 Solid state physics
ASJC Scopus subject areas
General Chemistry, General Biochemistry,Genetics and Molecular Biology, General Physics and Astronomy
Portal url
https://ucrisportal.univie.ac.at/en/publications/7bf5cc8f-f32c-4ef1-ae9e-341ea61172a9