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TT: Fachverband Tiefe Temperaturen
TT 5: Superconductivity: Properties and Electronic Structure I
TT 5.8: Vortrag
Montag, 17. März 2025, 11:30–11:45, H36
Molecular hydrogen in the N-doped LuH3 system as a possible path to superconductivity — •Cesare Tresca1, Pietro Forcella2, Andrea Angeletti3, Luigi Ranalli3, Cesare Franchini3,4, Michele Reticcioli3, and Gianni Profeta1,2 — 1CNR-SPIN L’Aquila, Italy — 2University of L’Aquila, L’Aquila, Italy — 3University of Vienna, Vienna, Austria — 4University of Bologna, Bologna, Italy
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 poses a considerable challenge, often resulting in contentious outcomes. In this contribution, 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.
Keywords: Superconductivity; Superconducting hydrides; Molecular dynamics; Density Functional Theory