Microscopic theory of colour in lutetium hydride

• Published in: Nature communications Vol. 14; no. 1; pp. 7360 - 9
• Main Authors: Kim, Sun-Woo, Conway, Lewis J., Pickard, Chris J., Pascut, G. Lucian, Monserrat, Bartomeu
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 14.11.2023; Nature Publishing Group; Nature Portfolio
• Subjects: 639/301/119/1003; 639/766/119/1003; Color; Humanities and Social Sciences; Hydrides; Hydrogen; Lutetium; multidisciplinary; Nitrogen; Phonons; Pressure; Room temperature; Science; Science (multidisciplinary); Superconductivity
• ISSN: 2041-1723; 2041-1723
• DOI: 10.1038/s41467-023-42983-z

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 LuH 2 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 LuH 2 but it plays a secondary role compared to hydrogen vacancies. Therefore, we propose hydrogen-deficient LuH 2 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. Nitrogen-doped lutetium hydride, recently proposed as a superconductor at near-ambient conditions, features distinct color changes from blue to pink to red as a function of pressure. Using theoretical calculations, the authors identify the pink phase as hydrogen-deficient LuH 2 and find that this phase is not a phonon-mediated superconductor near room temperature. Further, the color is controlled by the concentration of hydrogen vacancies.