Predicted structures and superconductivity of LiYH (n = 5-10) under high pressure

The structures of LiYH (n = 5-10) compounds in the pressure range of 0-300 GPa have been extensively explored using the CALYPSO structure prediction method based on the particle swarm optimization algorithm and first-principles calculation. Four stable structures (P2₁/m LiYH₆, C2/c LiYH₈, P1̄ LiYH₉, R3̄m LiYH₁₀) and three metastable phases (Pnma LiYH₆, P1̄ LiYH₈, Immm LiYH₉) were predicted. They all exhibit metallic and superconducting behavior in their respective stable pressure ranges, and the predicted superconducting transition temperature T_c is within 22-109 K when the pressure is greater than 100 GPa. It was found that after doping Li into YH (n = 6, 9, 10), the H₂ units in the system increased, the electron-phonon coupling interaction weakened, and T_c decreased when the structural characteristics, electronic density of states distribution, and superconductivity of LiYH and YH (n = 6, 8, 9, 10) were compared. Systems that have a high density of H_s states and a low number of Y_d states at the Fermi level have stronger electron-phonon coupling (EPC) interactions and higher T_c.