Influence of Fermi Surface Topology on Superconductivity in High-Pressure Phases of Silane

POSTER

Abstract

Both a semimetallic molecular phase with P2$_{1}$/m symmetry and a metallic atomic phase with P2$_{1}$/c symmetry are found using \textit{ab initio} geometry optimization method from initial configurations of random molecular SiH$_{4}$ and atoms Si and H, respectively. The molecular phase shows a pressure-induced metallization, which can be described quantitatively by Fermi surface (FS) filling constant defined in our work. The lower superconducting critical temperature (\textit{Tc}) about 16.2 K at 175 GPa and its peculiar superconductive behavior that its \textit{Tc} decreases initially and increases later with pressure agree with a recent experimental results. Different electron-phonon coupling mechanisms are uncovered during the increase and decrease of \textit{Tc} with pressure. The atomic phase shows a higher Tc of about 47 K at 190GPa and its \textit{Tc} increases with pressure in its dynamically stable range. The FS filling constant and FS topology transitions under pressure mostly account for the different superconductivity between the molecular and atomic phases.

Authors

  • Tian Cui

    State Key Lab of Superhard Materials, Jilin University

  • Xilian Jin

    State Key Lab of Superhard Materials, Jilin University