High Temperature Superconductivity at High Pressures for H3SixP(1-x), H3PxS(1-x) and H3ClxS(1-x)

Recent experimental and computational works have established the occurrence of superconducting temperatures,Tc, around 200K at corresponding 200GPa pressures in hydrogen-based sulfur compounds. In this work we have investigated the effects of phosphorus and chlorine substitutions of sulfur on Tc, as well as the effect of hydrogen vacancies. In addition, we have explored the superconductivity-relevant parameters in the H3SixP(1-x) system. In executing this work we have used the virtual-crystal-approximation and performed a systematic set of LAPW calculations for many different concentrations of the sulfur component. From the densities of states and the scattering phase-shifts at the Fermi level, we calculated electron-ion matrix elements and estimated the electron-phonon coupling constants for different concentrations as well as Tc. We find that the high values of Tc correlate with the position of the Fermi level with respect to peaks(van Hove singularities) in the density of electronic states of these materials.