Search for Ambient Superconductivity in the Lu-N-H System

Overview

Journal Nat Commun

Specialty Biology

Date 2023 Sep 4

PMID 37666834

Authors

Pedro P Ferreira

Lewis J Conway

Alessio Cucciari

Simone Di Cataldo

Federico Giannessi

Eva Kogler

Luiz T F Eleno

Chris J Pickard

Christoph Heil

Lilia Boeri

Affiliations

Soon will be listed here.

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 T, 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 T in Lu-N-H.

Citing Articles

A generative model for inorganic materials design.

Zeni C, Pinsler R, Zugner D, Fowler A, Horton M, Fu X Nature. 2025; .

PMID: 39821164 DOI: 10.1038/s41586-025-08628-5.

Possible Superconductivity Transition in Nitrogen-Doped Lutetium Hydride Observed at Megabar Pressure.

Zhao X, Huang Y, Ma S, Song H, Cao Y, Jiang H Adv Sci (Weinh). 2024; 12(3):e2409092.

PMID: 39601143 PMC: 11744718. DOI: 10.1002/advs.202409092.

Designing multicomponent hydrides with potential high T superconductivity.

Denchfield A, Park H, Hemley R Proc Natl Acad Sci U S A. 2024; 121(45):e2413096121.

PMID: 39485794 PMC: 11551333. DOI: 10.1073/pnas.2413096121.

Molecular hydrogen in the N-doped LuH system as a possible path to superconductivity.

Tresca C, Forcella P, Angeletti A, Ranalli L, Franchini C, Reticcioli M Nat Commun. 2024; 15(1):7283.

PMID: 39179540 PMC: 11343858. DOI: 10.1038/s41467-024-51348-z.

Origin of the near-room temperature resistance transition in lutetium with H/N gas mixture under high pressure.

Peng D, Zeng Q, Lan F, Xing Z, Zeng Z, Ke X Natl Sci Rev. 2024; 11(7):nwad337.

PMID: 38883294 PMC: 11173200. DOI: 10.1093/nsr/nwad337.

References

Pickard C, Needs R . High-pressure phases of silane. Phys Rev Lett. 2006; 97(4):045504. DOI: 10.1103/PhysRevLett.97.045504. View

Cercellier H, Monney C, Clerc F, Battaglia C, Despont L, Garnier M . Evidence for an excitonic insulator phase in 1T-TiSe2. Phys Rev Lett. 2007; 99(14):146403. DOI: 10.1103/PhysRevLett.99.146403. View

Ma L, Wang K, Xie Y, Yang X, Wang Y, Zhou M . High-Temperature Superconducting Phase in Clathrate Calcium Hydride CaH_{6} up to 215 K at a Pressure of 172 GPa. Phys Rev Lett. 2022; 128(16):167001. DOI: 10.1103/PhysRevLett.128.167001. View

Drozdov A, Eremets M, Troyan I, Ksenofontov V, Shylin S . Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system. Nature. 2015; 525(7567):73-6. DOI: 10.1038/nature14964. View

Dasenbrock-Gammon N, Snider E, McBride R, Pasan H, Durkee D, Khalvashi-Sutter N . Evidence of near-ambient superconductivity in a N-doped lutetium hydride. Nature. 2023; 615(7951):244-250. DOI: 10.1038/s41586-023-05742-0. View

Boeri L, Hennig R, Hirschfeld P, Profeta G, Sanna A, Zurek E . The 2021 room-temperature superconductivity roadmap. J Phys Condens Matter. 2021; 34(18). DOI: 10.1088/1361-648X/ac2864. View

Errea I, Calandra M, Mauri F . First-principles theory of anharmonicity and the inverse isotope effect in superconducting palladium-hydride compounds. Phys Rev Lett. 2013; 111(17):177002. DOI: 10.1103/PhysRevLett.111.177002. View

Zhao X, Shan P, Wang N, Li Y, Xu Y, Cheng J . Pressure tuning of optical reflectivity in LuH. Sci Bull (Beijing). 2023; 68(9):883-886. DOI: 10.1016/j.scib.2023.04.009. View

Anisimov VI , Zaanen , Andersen . Band theory and Mott insulators: Hubbard U instead of Stoner I. Phys Rev B Condens Matter. 1991; 44(3):943-954. DOI: 10.1103/physrevb.44.943. View

10.

Pickard C, Needs R . Ab initio random structure searching. J Phys Condens Matter. 2011; 23(5):053201. DOI: 10.1088/0953-8984/23/5/053201. View

11.

Methfessel , Paxton . High-precision sampling for Brillouin-zone integration in metals. Phys Rev B Condens Matter. 1989; 40(6):3616-3621. DOI: 10.1103/physrevb.40.3616. View

12.

Savini G, Ferrari A, Giustino F . First-principles prediction of doped graphane as a high-temperature electron-phonon superconductor. Phys Rev Lett. 2010; 105(3):037002. DOI: 10.1103/PhysRevLett.105.037002. View

13.

Shao M, Chen S, Chen W, Zhang K, Huang X, Cui T . Superconducting ScH and LuH at Megabar Pressures. Inorg Chem. 2021; 60(20):15330-15335. DOI: 10.1021/acs.inorgchem.1c01960. View

14.

Song Y, Bi J, Nakamoto Y, Shimizu K, Liu H, Zou B . Stoichiometric Ternary Superhydride LaBeH_{8} as a New Template for High-Temperature Superconductivity at 110 K under 80 GPa. Phys Rev Lett. 2023; 130(26):266001. DOI: 10.1103/PhysRevLett.130.266001. View

15.

Giannozzi P, Andreussi O, Brumme T, Bunau O, Nardelli M, Calandra M . Advanced capabilities for materials modelling with Quantum ESPRESSO. J Phys Condens Matter. 2017; 29(46):465901. DOI: 10.1088/1361-648X/aa8f79. View

16.

Kim S, Conway L, Pickard C, Pascut G, Monserrat B . Microscopic theory of colour in lutetium hydride. Nat Commun. 2023; 14(1):7360. PMC: 10646004. DOI: 10.1038/s41467-023-42983-z. View

17.

Choi H, Roundy D, Sun H, Cohen M, Louie S . The origin of the anomalous superconducting properties of MgB(2). Nature. 2002; 418(6899):758-60. DOI: 10.1038/nature00898. View

18.

Somayazulu M, Ahart M, Mishra A, Geballe Z, Baldini M, Meng Y . Evidence for Superconductivity above 260 K in Lanthanum Superhydride at Megabar Pressures. Phys Rev Lett. 2019; 122(2):027001. DOI: 10.1103/PhysRevLett.122.027001. View

19.

Kresse , Furthmuller . Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B Condens Matter. 1996; 54(16):11169-11186. DOI: 10.1103/physrevb.54.11169. View

20.

Giannozzi P, Baseggio O, Bonfa P, Brunato D, Car R, Carnimeo I . Quantum ESPRESSO toward the exascale. J Chem Phys. 2020; 152(15):154105. DOI: 10.1063/5.0005082. View