Superconductivity of Light-Elements Doped H${}_3$S

Abstract

Pressurized hydrogen-rich compounds, which could be viewed as precompressed metallic hydrogen, exhibit high superconductivity, thereby providing a viable route toward the discovery of high-temperature superconductors. Of particular interest is to search for high-temperature superconductors with low stable pressure in terms of pressure-stabilized hydrides. In this work, with the aim of obtaining high-temperature superconducting compounds at low pressure, we attempt to study the doping effects for high-temperature superconductive ${\mathrm{H}}_3\mathrm{S}$ with supercells up to 64 atoms using first principle electronic structure simulations. As a result of various doping, we found that Na doping for ${\mathrm{H}}_3\mathrm{S}$ could lower the dynamically stable pressure by 40 GPa. The results also indicate P doping could enhance the superconductivity of ${\mathrm{H}}_3\mathrm{S}$ system, which is in agreement with previous calculations. Moreover, our work proposed an approach that could reasonably estimate the superconducting critical temperature ($T_c$) of a compound containing a large number of atoms, saving the computational cost significantly for large-scale elements-doping superconductivity simulations.

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• Full-bandwidth anisotropic Migdal-Eliashberg theory and its application to superhydrides
• A Little Bit of Carbon Can do a Lot for Superconductivity in H${}_3$S
• Structural Diversity and Superconductivity in S-P-H Ternary Hydrides Under Pressure
• Crystal Chemistry at High Pressure
• Composition-Based Machine Learning for Screening Superconducting Ternary Hydrides from a Curated Dataset