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doi: 10.1038/s41467-023-41005-2 , 10.60692/4t8m9-2nz53 , 10.5281/zenodo.7839253 , 10.5281/zenodo.7839254 , 10.17863/cam.100603 , 10.48550/arxiv.2304.04447 , 10.60692/yy5gw-9jv82
pmid: 37666834
pmc: PMC10477194
arXiv: 2304.04447
handle: 11573/1693937
doi: 10.1038/s41467-023-41005-2 , 10.60692/4t8m9-2nz53 , 10.5281/zenodo.7839253 , 10.5281/zenodo.7839254 , 10.17863/cam.100603 , 10.48550/arxiv.2304.04447 , 10.60692/yy5gw-9jv82
pmid: 37666834
pmc: PMC10477194
arXiv: 2304.04447
handle: 11573/1693937
AbstractMotivated by the recent report of room-temperature superconductivity at near-ambient pressure in N-doped lutetium hydride, we performed a comprehensive, detailed study of the phase diagram of the Lu–N–H system, looking for superconducting phases. We combined ab initio crystal structure prediction with ephemeral data-derived interatomic potentials to sample over 200,000 different structures. Out of the more than 150 structures predicted to be metastable within ~50 meV from the convex hull we identify 52 viable candidates for conventional superconductivity, for which we computed their superconducting properties from Density Functional Perturbation Theory. Although for some of these structures we do predict a finite superconductingTc, none is even remotely compatible with room-temperature superconductivity as reported by Dasenbrock et al. Our work joins the broader community effort that has followed the report of near-ambient superconductivity, confirming beyond reasonable doubt that no conventional mechanism can explain the reportedTcin Lu–N–H.
Superconductivity, superconductivity; hydrides; room-temperature; ambient pressure; crystal structure prediction, Science, FOS: Physical sciences, Phase (matter), Quantum mechanics, Article, Crystal structure prediction, Superconductivity (cond-mat.supr-con), Inorganic Chemistry, Metastability, FOS: Chemical sciences, Crystal Structure Prediction, Unconventional Superconductivity, Condensed Matter - Materials Science, Lu-N-H, Condensed Matter - Superconductivity, Physics, Q, Materials Science (cond-mat.mtrl-sci), FOS: Earth and related environmental sciences, 5104 Condensed Matter Physics, Superconductivity in Heavy Fermion Systems, Condensed Matter Physics, Condensed matter physics, Materials science, Phase diagram, High-temperature superconductivity, Electron-phonon interactions, Earth and Planetary Sciences, Chemistry, Room-temperature superconductor, Geophysics, Physics and Astronomy, Physical Sciences, Mantle Dynamics and Earth's Structure, Ambient pressure, Thermodynamics, Chemistry of Noble Gas Compounds and Interactions, 51 Physical Sciences
Superconductivity, superconductivity; hydrides; room-temperature; ambient pressure; crystal structure prediction, Science, FOS: Physical sciences, Phase (matter), Quantum mechanics, Article, Crystal structure prediction, Superconductivity (cond-mat.supr-con), Inorganic Chemistry, Metastability, FOS: Chemical sciences, Crystal Structure Prediction, Unconventional Superconductivity, Condensed Matter - Materials Science, Lu-N-H, Condensed Matter - Superconductivity, Physics, Q, Materials Science (cond-mat.mtrl-sci), FOS: Earth and related environmental sciences, 5104 Condensed Matter Physics, Superconductivity in Heavy Fermion Systems, Condensed Matter Physics, Condensed matter physics, Materials science, Phase diagram, High-temperature superconductivity, Electron-phonon interactions, Earth and Planetary Sciences, Chemistry, Room-temperature superconductor, Geophysics, Physics and Astronomy, Physical Sciences, Mantle Dynamics and Earth's Structure, Ambient pressure, Thermodynamics, Chemistry of Noble Gas Compounds and Interactions, 51 Physical Sciences
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