Superconductivity of H3 S doped with light elements

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 H3S with supercells up to 64 atoms using first principle electronic structure simulations. As a result of various doping, we found that Na doping for H3S could lower the dynamically stable pressure by 40 GPa. The results also indicate that P doping could enhance the superconductivity of the H3S system, which is in agreement with previous calculations. Moreover, our work proposed an approach that could reasonably estimate the superconducting critical temperature (Tc) of a compound containing a large number of atoms, saving the computational cost significantly for large-scale elements-doping superconductivity simulations.