Superconducting High Pressure Phase of Germane

Abstract

High-pressure structures of germane (GeH4) are explored through ab initio evolutionary methodology to reveal a metallic monoclinic structure of C2/c (4 molecules/cell). The C2/c structure consists of layerlike motifs containing novel "H2" units. Enthalpy calculations suggest a remarkably wide decomposition (Ge+H2) pressure range of 0-196 GPa, above which C2/c structure is stable. Perturbative linear-response calculations for C2/c GeH4 at 220 GPa predict a large electron-phonon coupling parameter lambda of 1.12 and the resulting superconducting critical temperature reaches 64 K.