First-principles study on the superconductivity of N-doped fcc-LuH3

Abstract

Recently, room-temperature superconductor has been claimed in a nitrogen-doped lutetium hydride at near-ambient pressure [Nature 615, 244 (2023)]. Using X-ray diffraction (XRD) and Raman spectra analysis, the authors believed that the superconducting properties can most probably be attributed to Fm-3m-LuH3δNε. Here, we systematic study the phase diagram of Lu-N-H at 1 GPa by using first-principle theory and find that there have no thermodynamically stable ternary compounds. Besides, we analyzed the dynamically stability and superconducting properties of N-doped Fm-3m-LuH3 using virtual crystal approximation (VCA) and supercell method. Our theoretical results show that the Tc of N-doped LuH3 cannot reach the level of room-temperature.

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• Superconducting hydrides under pressure
• Absence of near-ambient superconductivity in LuH${}_{2\pm \text{x}}$N${}_y$
• Superconductivity above 70 K observed in lutetium polyhydrides
• Pressure-induced color change in the lutetium dihydride LuH2
• Lu-H-N phase diagram from first-principles calculations
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Cited by in corpus (19)

• Absence of near-ambient superconductivity in LuH${}_{2\pm \text{x}}$N${}_y$
• Search for ambient superconductivity in the Lu-N-H system
• Structure, Stability and Superconductivity of N-doped Lutetium Hydrides at kbar Pressures
• Developments and Further Applications of Ephemeral Data Derived Potentials
• The near room-temperature upsurge of electrical resistivity in Lu-H-N is not superconductivity, but a metal-to-poor-conductor transition
• Observation of non-superconducting phase changes in LuH${}_{2\pm \text{x}}$N${}_y$
• 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
• Assessing the feasibility of near-ambient conditions superconductivity in the Lu-N-H system
• Microscopic theory of colour in lutetium hydride
• Electronic and magnetic properties of Lu and LuH${}_2$
• Novel Electronic Structure of Nitrogen-Doped Lutetium Hydrides
• 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
• Evidence of Molecular Hydrogen in the N-doped LuH3 System: a Possible Path to Superconductivity?
• Ternary Phase Diagram of Nitrogen Doped Lutetium Hydrides
• Composition-Based Machine Learning for Screening Superconducting Ternary Hydrides from a Curated Dataset