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

doi:10.1007/s11467-022-1227-5

Front. Phys.

2023, Vol. 18

Issue (2) : 23303 https://doi.org/10.1007/s11467-022-1227-5

RESEARCH ARTICLE

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

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

)

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

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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 $\textcolor [R G B] 12, 108, 100 P m 3 ¯ m$ 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.

Keywords phosphoruses sulfur, hydrides high-temperature superconductivity low-pressure structural screening

Corresponding Author(s): Yong-Qing Cai

Issue Date: 27 December 2022

Cite this article:

Yu-Long Hai,He-Jin Yan,Yong-Qing Cai. Structural screening of phosphorus sulfur ternary hydride PSH₆ with a high-temperature superconductivity at 130 GPa[J]. Front. Phys. , 2023, 18(2): 23303.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-022-1227-5
https://academic.hep.com.cn/fop/EN/Y2023/V18/I2/23303

Fig.1 Intermediate polymorph structures of phosphorus-sulfur-hydrogen (PSH

6

) termary compounds at various pressures. The gray, yellow and pink spheres represent phosphorus, sulfur and hydrogen, respectively.

Fig.2 Relative formation enthalpy of various high-symmetry phases of PSH

6

with pressure in the range of

0 ? 200

GPa.

Fig.3 (a) RMSD of

P m 3 ˉ m

PSH

6

simulated by the ab-initio molecular dynamics at 130 GPa and at temperatures between 50?500 K; (b) Time-temperature profiles at a series of temperatures; (c) Oscillation of pressure set at 130 GPa.

Fig.4 (a) Electronic local function (ELF) of

P m 3 ˉ m

PSH

6

at 130 GPa; (b) Band structure of and DOS (right) of

P m 3 ˉ m

PSH

6

at 130 GPa. The insets show the Fermi surfaces of band 1, 2 and 3.

Fig.5 (a) Phonon spectrum, phonon density of states (PhDOS), and Eliashberg spectrum function

α 2 F (ω)

, and electron-phonon coupling integral

λ (ω)

of PSH

6

at 130 GPa. (b) Pressure dependence of

T c

λ

, and

ω l o g

of PSH

6

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