Effect of nitrogen doping and pressure on the stability of LuH${}_3$

Abstract

The report on the near-ambient superconductivity in a nitrogen-doped lutetium hydride has stimulated great interest in this material (Dasenbrock-Gammon et al. 2023). While its superconductivity is still a subject of debate, the structure of the claimed cubic phase remains uncertain. In this work, we study the effect of nitrogen doping and pressure on the energetic and dynamic stability of cubic LuH3. Our findings indicate that both pressure and nitrogen doping can enhance the stability of the cubic LuH3 phase. We propose a Lu8H21N structure that exhibits stable phonon, reasonable thermodynamic stability at 1 GPa, and a similar XRD pattern to the experimental data. However, we do not observe electron-phonon coupling in the zone-center phonon modes of these crystal structures.

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Cited by in corpus (12)

• Search for ambient superconductivity in the Lu-N-H system
• Structure, Stability and Superconductivity of N-doped Lutetium Hydrides at kbar Pressures
• 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
• Microscopic theory of colour in lutetium hydride
• Superconducting phase above room temperature in lutetium-beryllium hydrides at high pressures
• High-throughput screening for boride superconductors
• 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
• Evidence of Molecular Hydrogen in the N-doped LuH3 System: a Possible Path to Superconductivity?