Investigations of pressurized Lu-N-H materials by using the hybrid functional

Abstract

Recently, Lu-N-H materials were reported to have room-temperature superconductivity, and the Hubbard U correction on the Lu's $\textit{f}$-electrons is necessary, and a constant U = 5.5 eV was applied to different Lu-N-H configurations (Nature 615, 244 (2023)). Following simulations indicate that the superconducting transition temperature (T$_{c}$) of LuH$_{3}$ with U = 0 eV is 50 ~ 60 K, while the N-doped LuH$_{3}$ is below 30 K. Quite recently, calculations with U = 5 eV shows that the T$_{c}$ of N-doped LuH$_{3}$ exceeds 100 K. The properties of Lu-N-H are sensitive to the applied U values. Here, the structural and electronic Lu-N-H properties at high-pressure (0 ~ 10 GPa) are systematically investigated based on the hybrid functional. We show that different Lu-N-H configurations should possess different U values varying from 6.4 eV to 7.4 eV. Furthermore, at pressure ranging from 0 GPa to 1 GPa, the $\textit{f}$ and $\textit{d}$ band centers of N-doped LuH$_{3}$ show oscillation or even plateau, and the band gap of insulators also shows a platform near this pressure, this is consistent with the pressure range where room-temperature superconductivity appeared in Lu-N-H. Our work provides insights into the understanding of Lu-N-H materials and other hydrogen-rich superconductors based on the rare-earth elements.