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. 2023 Sep 4;14(1):5367.
doi: 10.1038/s41467-023-41005-2.

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

Pedro P Ferreira  1   2 , Lewis J Conway  3   4 , Alessio Cucciari  5   6 , Simone Di Cataldo  5   7 , Federico Giannessi  5   6 , Eva Kogler  2 , Luiz T F Eleno  1 , Chris J Pickard  8   9 , Christoph Heil  10 , Lilia Boeri  11   12
Affiliations

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

Pedro P Ferreira et al. Nat Commun. .

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.

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Conflict of interest statement

The authors declare no competing interests.

Figures

Fig. 1
Fig. 1. Phase diagram of the Lu–N–H ternary system at ambient pressure.
Blue circles indicate the thermodynamically stable phases; metastable phases are shown as squares, colored according to their energy distance from the convex hull (ΔEhull).
Fig. 2
Fig. 2. Crystal structures of the best candidates for SC in Lu–N–H ternary system as listed in Table 1.
Lu, N, H, and H in octahedral sites are indicated as large green, medium purple, small red, and small orange spheres, respectively.
Fig. 3
Fig. 3. Phononic and superconducting properties of the best superconducting candidates.
Phonon band structure (solid blue and light gray lines), phonon density of states (Lu PDOS in shaded green, N PDOS in shaded purple, and H PDOS in shaded red), isotropic Eliashberg function α2F (shaded gray), and total el-ph coupling parameter λ (solid black lines) for (a) B2, Fm3¯m-LuH, (b) B4, Fm3¯m-LuH3, (c) B5, P63/mmc-LuH3, (d) T1, P4¯3m-LuNH, (e) T3, P3¯m1-Lu2NH3, and (f) T6, R3¯m-Lu3N2H3.
Fig. 4
Fig. 4. Electron–phonon coupling strength λ as a function of the logarithmic average phonon frequency ωlog for different classes of superconducting hydrides.
The best Lu--N--H hydrides considered in this work are indicated by blue circles and a selection of other hydrides is included as reference. Contour lines for Tc are plotted according to Eq. (1) with μ* = 0.1.
See this image and copyright information in PMC

References

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