高压下LuThH10的晶体结构和超导性质OA北大核心

Using particle swarm optimization and first-principles calculations,the crystal structures,electronic properties,and superconducting behavior of the ternary hydride LuThH10 under high pressure are investigated.Our study uncovers two thermodynamically stable phases with space group symmetries of C2/m and Cmmm.Spectral function and electron-phonon coupling calculations show superconducting transition temperatures(Tc)of 65.8 K and 70.7 K under 200 GPa for the C2/m and Cmmm phases of LuThH10,respectively.At 300 GPa,the Tc of the C2/m phase reaches 60.0 K.Further analysis reveals that the H atoms make critical contributions to the superconducting properties of LuThH10,by which the high-frequency vibration of the H atoms enhances Tc.