Effect of van Hove singularity on the isotope effect and critical temperature of H$_{3}$S hydride superconductor as a function of pressure

Abstract

We have performed density functional calculations in conjunction with the linearized Migdal-Eliashberg equations and the functional derivative approach, which takes into account the energy-range dependence of the density of states at the Fermi level ($N(\varepsilon)$ variable on the scale of phonon energy), to determine the evolution of the critical temperature ($T_{c}$) and the isotope effect coefficient ($α$) of H$_{3}$S as a function of pressure on its $lm\bar{3}m$ crystal-structure range (from 162 to 250 GPa). Such approach, in comparison with $N(\varepsilon)$=$N(0)$=const., improves the agreement of $T_{c}$ with available experiments on the whole range of studied pressure. Considering for $α$ two main contributions: one positive coming from the electron-phonon (el-ph) and the other negative from the electron-electron interaction (el-el), we obtained a monotonic decrement as a function of pressure, independent of applied scheme ($N(\varepsilon)$ or $N(0)$). However, when $N(\varepsilon)$ is taken into account, an important renormalization occurs on both contributions, el-ph and el-el, improving the agreement with experimental data, specially for the high-pressure regime. The observed evolution of $T_{c}$ and $α$ as a function of pressure indicates, thus, the crucial role of the energy-dependence on $N(\varepsilon)$ for the proper analysis and description of the superconducting state on high-$T_{c}$ metal hydrides as H$_{3}$S, by considering the role of its van Hove singularities.