Recent experimental study by Dias {\it et al.} claims to have discovered room-temperature superconductivity in lutetium-nitrogen-hydrogen system at 1 GPa [Nature 615, 244 (2023)], which sheds light on the long-held dream of ambient superconductivity. However, all follow-up experiments found no evidence of superconductivity. The compositions and the crystal structures of the lutetium-nitrogen-hydrogen system remain unknown. By employing the density functional theory based structure prediction algorithm, we suggest that in lutetium-nitrogen-hydrogen the major component is LuH2 (Fm3ˉm), together with minor LuN (Fm3ˉm). The blue LuH2 at ambient pressure will turn into purple and red color at higher pressures, possibly accompanied by the formation of vacancies at hydrogen-sites. In LuH2 and LuN, the density of states at the Fermi level is dominated by the Lu-5d orbitals, while those from hydrogen and nitrogen are very small, leading to the absence of superconductivity in these two compounds. Nitrogen-doping to LuH2 fails to enhance the superconductivity as well. In this work, we identify the leading components in N-doped lutetium hydride, explain its intriguing color changes under pressure, and elucidate why superconductivity is absent in the follow-up experiments.
@article{arxiv.2304.08992,
title = {Leading components and pressure-induced color changes in N-doped lutetium hydride},
author = {Xiangru Tao and Aiqin Yang and Shuxiang Yang and Yundi Quan and Peng Zhang},
journal= {arXiv preprint arXiv:2304.08992},
year = {2023}
}