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

Pedro P. Ferreira, Lewis J. Conway, Alessio Cucciari, Simone Cataldo, Federico Giannessi, Eva Kogler, Luiz T. F. Eleno, Chris J. Pickard (), Christoph Heil () and Lilia Boeri ()
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Pedro P. Ferreira: Universidade de São Paulo, Escola de Engenharia de Lorena, DEMAR
Lewis J. Conway: University of Cambridge
Alessio Cucciari: Sapienza Università di Roma
Simone Cataldo: Sapienza Università di Roma
Federico Giannessi: Sapienza Università di Roma
Eva Kogler: Graz University of Technology, NAWI Graz
Luiz T. F. Eleno: Universidade de São Paulo, Escola de Engenharia de Lorena, DEMAR
Chris J. Pickard: University of Cambridge
Christoph Heil: Graz University of Technology, NAWI Graz
Lilia Boeri: Sapienza Università di Roma

Nature Communications, 2023, vol. 14, issue 1, 1-10

Abstract: 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 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 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.

Date: 2023
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DOI: 10.1038/s41467-023-41005-2

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