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Search for ambient superconductivity in the Lu–N–H system

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Conway, Lewis J 
Cucciari, Alessio 
di Cataldo, Simone 
Giannessi, Federico 


Motivated 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 con- ventional superconductivity, for which we computed their superconducting properties from Density Functional Perturbation Theory. Although for some of these structures we do predict a finite superconducting Tc, 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 reported Tc in Lu–N–H.


Funder: São Paulo Research Foundation (FAPESP) under Grants 2020/08258-0 and 2021/13441-1

Funder: Computational resources for the UK partners were provided by the UK’s National Supercomputer Service through the UK Car-Parrinello Consortium (EP/P022561/1) and the Cambridge Service for Data Driven Discovery (CSD3) using Tier-2 EPSRC funding (EP/T022159/1)

Funder: Project PE0000021,“Network 4 Energy Sustain- able Transition – NEST”, funded by the European Union – NextGenerationEU, under the National Recovery and Re- silience Plan (NRRP), Mission 4 Component 2 Investment 1.3 - Call for tender No. 1561 of 11.10.2022 of Ministero dell’Universitá e della Ricerca (MUR)


51 Physical Sciences, 5104 Condensed Matter Physics

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Nature Communications

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Nature Portfolio
Engineering and Physical Sciences Research Council (EP/P022596/1)
EPSRC (EP/T022159/1)