Crystal Structure and Superconductivity of PH₃ at High Pressures

Abstract

Here, we performed systematic structure search on solid PH<sub>3</sub> at high pressures using particle swarm optimization method. Furthermore, at 100-200 GPa, the search led to two structures consisting of P-P bonds that different from these predicted for H<sub>2</sub>S. Phonon and electron-phonon calculations indicate both structures are dynamically stable and superconductive. Particularly, the estimated critical temperature for the monoclinic (C2/m) phase of 83 K at 200 GPa is in excellent agreement with a recent experimental report.