Investigations of Pressurized Lu–N–H Materials by Using the Hybrid Functional
Wenfeng Wu,
Zhi Zeng,
Xianlong Wang
Abstract:Recently, Lu−N−H materials were reported to have roomtemperature superconductivity, the Hubbard U correction on Lu's felectrons 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 co… Show more
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