Theoretical Predictions on Superconducting Phase above Room Temperature in Lutetium-Beryllium Hydrides at High Pressures
Bin Li1* , Yeqian Yang2 , Yuxiang Fan1 , Cong Zhu2 , Shengli Liu1 , and Zhixiang Shi3
1 School of Science, Nanjing University of Posts and Telecommunications, Nanjing 210023, China2 College of Electronic and Optical Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, China3 School of Physics, Southeast University, Nanjing 211189, China
Abstract ：High-pressure structural search was performed on the hydrogen-rich compound LuBeH$_8$ at pressures up to 200 GPa. We found an $Fm\bar{3}m$ structure that exhibits stability and superconductivity above 100 GPa. Our phonon dispersion, electronic band structure, and superconductivity analyses in the 100–200 GPa pressure range reveal a strong electron–phonon coupling in LuBeH$_8$, while the superconducting critical temperature $T_{\rm c}$ shows a decreasing trend as the pressure increases, with $T_{\rm c}=255$ K at 200 GPa and maximal $T_{\rm c}=355$ K at 100 GPa. This study demonstrated the room-temperature superconductivity in $Fm\bar{3}m$-LuBeH$_8$, thus enriching the family of ternary hydrides. These findings provide valuable guidance for identifying new high-temperature superconducting hydrides.
收稿日期: 2023-05-15
出版日期: 2023-08-24
PACS:
74.70.-b
(Superconducting materials other than cuprates)
74.25.Kc
(Phonons)
71.20.-b
(Electron density of states and band structure of crystalline solids)
63.20.kd
(Phonon-electron interactions)
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2023, Vol. 40 
