Issue 42, 2023

First-principles study of the structures and superconductivity of H–S–La systems under high pressure

Abstract

Recent experimental and theoretical studies have shown that a La-H system displays remarkable superconducting properties, and it is also possible to improve the superconducting state by introducing other elements into this system. In this study, we systematically investigated the crystal structures and physical properties of an H–S–La system by using first-principles calculations combined with the CALYPSO structure exploration technique. We predicted four stable stoichiometries containing H2SLa, H3SLa, H4Sla, and H6SLa. These compounds undergo a series of phase transitions under 50–300 GPa. The bonding characters and electronic properties were calculated. It was found that Cm-H2SLa, C2/c-H2SLa, and Cmcm-H6SLa exhibit good metallic nature, which stimulates us to further study their superconducting properties. The calculated superconducting transition temperatures (Tc) of Cm-H2SLa, C2/c-H2Sla, and Cmcm-H6SLa are 15.0 K at 200 GPa, 6.9 K at 300 GPa, and 23.6 K at 300 GPa, respectively.

Graphical abstract: First-principles study of the structures and superconductivity of H–S–La systems under high pressure

Supplementary files

Article information

Article type
Paper
Submitted
16 Jul 2023
Accepted
06 Oct 2023
First published
10 Oct 2023

Phys. Chem. Chem. Phys., 2023,25, 29283-29288

First-principles study of the structures and superconductivity of H–S–La systems under high pressure

Y. L. Xu, Y. M. Chen, X. Z. Yan, Y. B. Huang, X. Z. Zhou, Q. X. Wu, X. W. Sheng and F. G. Kuang, Phys. Chem. Chem. Phys., 2023, 25, 29283 DOI: 10.1039/D3CP03368F

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