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- W4387136637 abstract "Recently, Lu–N–H materials were reported to have room-temperature superconductivity, the Hubbard U correction on Lu’s f-electrons is necessary, and a constant U = 5.5 eV was applied to different Lu–N–H configurations. The following simulations demonstrate that different U values lead to different superconducting transition temperatures. 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 to 7.4 eV. Furthermore, at pressures ranging from 0 to 1 GPa, the f and d band centers of N-doped LuH3 show oscillation or even plateau, and the band gap of insulators also shows a platform, consistent with the pressure range for room-temperature superconductivity in Lu–N–H. Our work provides insight into understanding Lu–N–H materials and other hydrogen-rich superconductors based on rare-earth elements." @default.
- W4387136637 created "2023-09-29" @default.
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- W4387136637 date "2023-09-27" @default.
- W4387136637 modified "2023-10-18" @default.
- W4387136637 title "Investigations of Pressurized Lu–N–H Materials by Using the Hybrid Functional" @default.
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- W4387136637 doi "https://doi.org/10.1021/acs.jpcc.3c04454" @default.
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