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

Cesare Tresca; Pietro Maria Forcella; Andrea Angeletti; Luigi Ranalli; Cesare Franchini; Michele Reticcioli; Gianni Profeta

doi:10.1038/S41467-024-51348-Z

Titel

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

Autor*in

Cesare Tresca

CNR-SPIN c/o Dipartimento di Scienze Fisiche e Chimiche, Università degli Studi dell’Aquila

Pietro Maria Forcella

Dipartimento di Scienze Fisiche e Chimiche, Università degli Studi dell’Aquila

Andrea Angeletti

Computergestützte Materialphysik, Fakultät für Physik, Universität Wien

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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.

Stichwort

Structure of solids and liquidsSuperconducting properties and materials

Objekt-Typ

journal article

Sprache

Englisch [eng]

Persistent identifier

phaidra.univie.ac.at/o:2092807

DOI

10.1038/S41467-024-51348-Z

Erschienen in

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