Recently, room-temperature superconductor has been claimed in a nitrogen-doped lutetium hydride at near-ambient pressure [Nature 615, 244 (2023)]. Using X-ray diffraction (XRD) and Raman spectra analysis, the authors believed that the superconducting properties can most probably be attributed to Fm-3m-LuH3{\delta}N{\epsilon}. Here, we systematic study the phase diagram of Lu-N-H at 1 GPa by using first-principle theory and find that there have no thermodynamically stable ternary compounds. Besides, we analyzed the dynamically stability and superconducting properties of N-doped Fm-3m-LuH3 using virtual crystal approximation (VCA) and supercell method. Our theoretical results show that the Tc of N-doped LuH3 cannot reach the level of room-temperature.
@article{arxiv.2303.12575,
title = {First-principles study on the superconductivity of N-doped fcc-LuH3},
author = {Zihao Huo and Defang Duan and Tiancheng Ma and Qiwen Jiang and Zihan Zhang and Decheng An and Fubo Tian and Tian Cui},
journal= {arXiv preprint arXiv:2303.12575},
year = {2023}
}