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

Abstract

Motivated by the recent report of room-temperature superconductivity at near-ambient pressure in N-doped lutetium hydride by Dasenbrock et al. [Nature 615, 244 (2023)], 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 $\sim$ 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 $T_{\text{c}}$, 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 $T_{\text{c}}$ in Lu-N-H.

References in corpus (24)

• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Quantum ESPRESSO toward the exascale
• High-pressure phases of silane
• Evidence for an excitonic insulator phase in 1T-TiSe${}_2$
• Superconducting hydrides under pressure
• Superconductivity in sodalite-like yttrium hydride clathrates
• Prediction of high-Tc superconductivity in ternary lanthanum borohydrides
• In-silico synthesis of lowest-pressure high-$T_{\text{c}}$ ternary superhydrides
• Superconductivity up to 243 K in yttrium hydrides under high pressure
• Search for ambient superconductivity in the Lu-N-H system
• Pressure-induced color change in the lutetium dihydride LuH2
• First-principles study on the superconductivity of N-doped fcc-LuH3
• Lu-H-N phase diagram from first-principles calculations
• Structure, Stability and Superconductivity of N-doped Lutetium Hydrides at kbar Pressures
• The near room-temperature upsurge of electrical resistivity in Lu-H-N is not superconductivity, but a metal-to-poor-conductor transition
• Pressure induced color change and evolution of metallic behavior in nitrogen-doped lutetium hydride
• High-Temperature Conventional Superconductivity in the Boron-Carbon system: Material Trends
• Temperature and quantum anharmonic lattice effects on stability and superconductivity in lutetium trihydride
• On parent structures of near-ambient nitrogen-doped lutetium hydride superconductor
• Leading components and pressure-induced color changes in N-doped lutetium hydride
• Pressure tuning of optical reflectivity in LuH2
• Microscopic theory of colour in lutetium hydride
• Electron-phonon physics from first principles using the EPW code
• Interplay of Fermi velocities and healing lengths in two-band superconductors

Cited by in corpus (28)

• Feasible route to high-temperature ambient-pressure hydride superconductivity
• Prediction of Ambient Pressure Conventional Superconductivity above 80K in Thermodynamically Stable Hydride Compounds
• Search for ambient superconductivity in the Lu-N-H system
• Developments and Further Applications of Ephemeral Data Derived Potentials
• Observation of non-superconducting phase changes in LuH${}_{2\pm \text{x}}$N${}_y$
• Full-bandwidth anisotropic Migdal-Eliashberg theory and its application to superhydrides
• Temperature and quantum anharmonic lattice effects on stability and superconductivity in lutetium trihydride
• Thermodynamically stable room-temperature superconductors in Li-Na hydrides under high pressures
• Assessing the feasibility of near-ambient conditions superconductivity in the Lu-N-H system
• Microscopic theory of colour in lutetium hydride
• Machine Learned Interatomic Potentials for Ternary Carbides trained on the AFLOW Database
• Predicted High-Pressure Hot Superconductivity in Li${}_2$CaH${}_{16}$ and Li${}_2$CaH${}_{17}$ Phases that Resemble the Type-II Clathrate Structure
• Enormous variation in homogeneity and other anomalous features of room temperature superconductor samples: a Comment on Nature 615, 244 (2023)
• High-throughput screening for boride superconductors
• Ab initio modeling of superconducting alloys
• Novel Electronic Structure of Nitrogen-Doped Lutetium Hydrides
• Stability-superconductivity map for compressed Na-intercalated graphite
• Anatomy of the band structure of the newest apparent near-ambient superconductor LuH${}_{3-x}$N${}_x$
• Investigations of pressurized Lu-N-H materials by using the hybrid functional
• Unveiling a Novel Metal-to-Metal Transition in LuH2: Critically Challenging Superconductivity Claims in Lutetium Hydrides
• Probing the superconducting gap structure of ScRuSi via $\mu$SR and first-principles calculations
• Superconductor discovery in the emerging paradigm of Materials Informatics
• Superconductivity in barium hydrides via incorporation of light elements
• Evidence of Molecular Hydrogen in the N-doped LuH3 System: a Possible Path to Superconductivity?
• Ternary Phase Diagram of Nitrogen Doped Lutetium Hydrides
• Competing Hydrogenation Pathways to Metastable CaH${}_6$ Revealed by Machine-Learning-Potential Molecular Dynamics
• Systematic global structure search of bismuth-based binary systems under pressure using machine learning potentials
• Capturing nuclear quantum effects in high-pressure superconducting hydrides and ice with nuclear-electronic orbital theory