Search for ambient superconductivity in the Lu–N–H system
Published version
Peer-reviewed
Repository URI
Repository DOI
Type
Change log
Authors
Abstract
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.
Description
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)
Keywords
Journal Title
Conference Name
Journal ISSN
2041-1723
Volume Title
Publisher
Publisher DOI
Sponsorship
EPSRC (EP/T022159/1)