Novel structures and superconductivity of silane under pressure.
Following the suggestion that hydrogen-rich compounds, and, in particular, silane (SiH4), might be high-T_{c} superconductors at moderate pressures, very recent experiments have confirmed that silane metallises and even becomes superconducting at high pressure. In this article, we present a structural characterization of compressed silane obtained with an ab initio evolutionary algorithm for crystal structure prediction. Besides the earlier molecular and chainlike structures of P2_{1}/c and I4_{1}/a symmetries, respectively, we propose two novel structures with space groups Fdd2 and Pbcn, to be stable at 25-55 and 220-250 GPa, respectively. According to our calculations, silane becomes metallic and superconducting at 220 GPa in the layered Pbcn structure, with a theoretical T_{c} of 16 K. Our calculations also show that the imaginary phonons of the recently proposed P6_{3} generate the Pbcn structure.
Martinez-Canales
Miguel
M
Materia Kondentsatuaren Fisika Saila, Zientzia eta Teknologia Fakultatea, Euskal Herriko Unibertsitatea, 644 Postakutxatila, 48080 Bilbo, Basque Country, Spain.
Oganov
Artem R
AR
Ma
Yanming
Y
Yan
Yan
Y
Lyakhov
Andriy O
AO
Bergara
Aitor
A