Martinez-Canales, M; Oganov, AR; Ma, Y; Yan, Y; Lyakhov, AO; Bergara, A; (2009) Novel Structures and Superconductivity of Silane under Pressure. PHYS REV LETT , 102 (8) , Article 087005. 10.1103/PhysRevLett.102.087005.

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Abstract

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.

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