Superconductivity of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mn>3</mml:mn></mml:msub><mml:mi mathvariant="normal">S</mml:mi></mml:math> doped with light elements
Hongyi Guan, Ying Sun, Hanyu Liu
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 that P doping could enhance the superconductivity of the ${\mathrm{H}}_{3}\mathrm{S}$ 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.