Binary metal sulfides are a potential family of materials for exploring high $T_{\mathrm{c}}$ superconductors under high pressure. In this work, we study the crystal structures, electronic structures, and superconducting properties of the Lu-S system in the pressure range from 0 to 200 GPa, combining crystal structure predictions with ab initio calculations. We predict 15 unique structures, encompassing seven unidentified stoichiometries. Within the S-rich structures, the formation of S atom cages is beneficial for superconductivity, with the superconducting transition temperature 25.86 and 25.30 K for ${\mathrm{LuS}}_6\text{−}C2/m$ at 70 GPa and ${\mathrm{LuS}}_6\text{−}R\text{−}3m$ at 90 GPa, respectively. With the Lu/(Lu+S) ratio increases, the Lu-$d$ electrons participate more in the electronic properties at the Fermi energy, resulting in the coexistence of superconductivity and topological nontriviality of ${\mathrm{LuS}}_2\text{−}Cmca$, as well as the superconductivity of predicted Lu-rich compounds. Our calculation is helpful for understanding the exotic properties in the transition metal sulfides system under high pressure, providing the possibility of designing alternative superconductors for future experimental and theoretical works.

• Received 21 December 2023
• Revised 22 February 2024
• Accepted 27 March 2024

DOI:https://doi.org/10.1103/PhysRevResearch.6.023177

Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

Published by the American Physical Society