Superconducting high pressure phase of germane.
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.
National Lab of Superhard Materials, Jilin University, Changchun 130012, P. R. China.
Guoying
G
Gao
Artem R
AR
Oganov
Aitor
A
Bergara
Miguel
M
Martinez-Canales
Tian
T
Cui
Toshiaki
T
Iitaka
Yanming
Y
Ma
Guangtian
G
Zou