Assessing the feasibility of near-ambient conditions superconductivity in the Lu-N-H system
arXiv:2307.10699 · doi:10.1038/s43246-024-00500-9
Abstract
The recent report of near-ambient superconductivity in nitrogen-doped lutetium hydrides (Lu-N-H) has generated a great interest. However, conflicting results have raised doubts regarding superconductivity. Here, we combine high-throughput crystal structure predictions with a fast predictor of the superconducting critical temperature () to shed light on the properties of Lu-N-H at 1 GPa. None of the predicted structures shows the potential to support high-temperature superconductivity and the inclusion of nitrogen favors the appearance of insulating phases. Despite the lack of near-ambient superconductivity, we consider alternative metastable templates and study their and dynamical stability including quantum anharmonic effects. The cubic LuHN exhibits a high of 100 K at 20 GPa, a large increase compared to 30 K obtained in its parent LuH. Interestingly, it has a similar X-ray pattern to the experimentally observed one. The LaH-like LuH and CaH-like LuH become high-temperature superconductors at 175 GPa and 100 GPa, with of 286 K and 246 K, respectively. Our findings suggest that high-temperature superconductivity is not possible in stable phases at near-ambient pressure, but metastable high- templates exist at moderate and high pressures.
52 pages, 5 figures and 1 table in main text, 11 figures and 2 tables in Supplementary
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