Microscopic theory of colour in lutetium hydride

Sun-Woo Kim (), Lewis J. Conway, Chris J. Pickard, G. Lucian Pascut and Bartomeu Monserrat ()
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Sun-Woo Kim: University of Cambridge
Lewis J. Conway: University of Cambridge
Chris J. Pickard: University of Cambridge
G. Lucian Pascut: Stefan Cel Mare University (USV)
Bartomeu Monserrat: University of Cambridge

Nature Communications, 2023, vol. 14, issue 1, 1-9

Abstract: Abstract Nitrogen-doped lutetium hydride has recently been proposed as a near-ambient-conditions superconductor. Interestingly, the sample transforms from blue to pink to red as a function of pressure, but only the pink phase is claimed to be superconducting. Subsequent experimental studies have failed to reproduce the superconductivity, but have observed pressure-driven colour changes including blue, pink, red, violet, and orange. However, discrepancies exist among these experiments regarding the sequence and pressure at which these colour changes occur. Given the claimed relationship between colour and superconductivity, understanding colour changes in nitrogen-doped lutetium hydride may hold the key to clarifying the possible superconductivity in this compound. Here, we present a full microscopic theory of colour in lutetium hydride, revealing that hydrogen-deficient LuH2 is the only phase which exhibits colour changes under pressure consistent with experimental reports, with a sequence blue-violet-pink-red-orange. The concentration of hydrogen vacancies controls the precise sequence and pressure of colour changes, rationalising seemingly contradictory experiments. Nitrogen doping also modifies the colour of LuH2 but it plays a secondary role compared to hydrogen vacancies. Therefore, we propose hydrogen-deficient LuH2 as the key phase for exploring the superconductivity claim in the lutetium-hydrogen system. Finally, we find no phonon-mediated superconductivity near room temperature in the pink phase.

Date: 2023
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DOI: 10.1038/s41467-023-42983-z

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