Structure, stability, and superconductivity of N-doped lutetium hydrides at kbar pressures

Abstract

The recent results describing a room-temperature superconductor in the lutetium nitrogen hydrogen system have prompted an avalanche of work. In this computational study, a range of techniques from crystal structure prediction to prototype modification, produce an array of low-pressure dynamically stable Lu-N-H phases. None were thermodynamically stable. The best fit to the experimental EOS came from fluorite-type LuH${}_{2}$, while the highest estimated ${T}_{c}$ (a meager 17 K) arose from an extremely thermodynamically unstable phase based on 50% N substitution (LuNH)

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