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Structural screening of phosphorus sulfur ternary hydride PSH6 with a high-temperature superconductivity at 130 GPa

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Abstract

In our study, we constructed a series of inorganic nonmetallic ternary hydrides PSH6 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 PSH6 with space group \(Pm\bar 3m\) 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.

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Ackonwledgements

This work was supported by the National Natural Science Foundation of China (Grant 22022309), and the Natural Science Foundation of Guangdong Province, China (2021A1515010024), the University of Macau (SRG2019-00179-IAPME, MYRG2020-00075-IAPME), the Science and Technology Development Fund from Macau SAR (FDCT-0163/2019/A3). This work was performed at the High Performance Computing Cluster (HPCC), which is supported by the Information and Communication Technology Office (ICTO) of the University of Macau.

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  1. Joint Key Laboratory of the Ministry of Education, Institute of Applied Physics and Materials Engineering, University of Macau, Taipa, Macau, China

    Yu-Long Hai, He-Jin Yan & Yong-Qing Cai

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  1. Yu-Long Hai
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Correspondence to Yong-Qing Cai.

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Hai, YL., Yan, HJ. & Cai, YQ. Structural screening of phosphorus sulfur ternary hydride PSH6 with a high-temperature superconductivity at 130 GPa. Front. Phys. 18, 23303 (2023). https://doi.org/10.1007/s11467-022-1227-5

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