Structural screening of phosphorus sulfur ternary hydride PSH 6 with a high-temperature superconductivity at 130 GPa

• Published in: Frontiers of physics Vol. 18; no. 2; p. 23303
• Main Authors: Hai, Yu-Long, Yan, He-Jin, Cai, Yong-Qing
• Format: Journal Article
• Language: English
• Published: Higher Education Press 2023
• Subjects: high-temperature; low-pressure; phosphoruses; structural screening; sulfur, hydrides; superconductivity
• ISSN: 2095-0462; 2095-0470
• DOI: 10.1007/s11467-022-1227-5

In our study, we constructed a series of inorganic nonmetallic ternary hydrides PSH 6 by first-principles structural screening under pressure of 200 GPa. The structural stability under lower pressure are examined. Focusing on the structural stability, electronic and phonon properties, as well as the possible superconducting properties within the framework of Bardeen−Cooper−Schrieffer (BCS) theory, we show that PSH 6 with space group \textcolor [ R G B ] 12 , 108 , 100 P m 3 ¯ m possesses a superconducting transition temperature of 146 K at 130 GPa. In the pressure range of 100−200 GPa, our work suggests that the ternary phosphorus-sulfur-hydrogen would act as a promising compositional and elemental space for achieving high-temperature superconductivity.