Theoretical Predictions on Superconducting Phase above Room Temperature in Lutetium-Beryllium Hydrides at High Pressures
Bin Li, Yeqian Yang, Yuxiang Fan, Cong Zhu, Shengli Liu, Zhixiang Shi
Abstract
High-pressure structural search was performed on the hydrogen-rich compound LuBeH 8 at pressures up to 200 GPa. We found an <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mrow> <mml:mi>F</mml:mi> <mml:mi>m</mml:mi> <mml:mover accent="true"> <mml:mn>3</mml:mn> <mml:mo>¯</mml:mo> </mml:mover> <mml:mi>m</mml:mi> </mml:mrow> </mml:math> 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 c shows a decreasing trend as the pressure increases, with T c = 255 K at 200 GPa and maximal T c = 355 K at 100 GPa. This study demonstrated the room-temperature superconductivity in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mrow> <mml:mi>F</mml:mi> <mml:mi>m</mml:mi> <mml:mover accent="true"> <mml:mn>3</mml:mn> <mml:mo>¯</mml:mo> </mml:mover> <mml:mi>m</mml:mi> </mml:mrow> </mml:math> -LuBeH 8 , thus enriching the family of ternary hydrides. These findings provide valuable guidance for identifying new high-temperature superconducting hydrides.