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Novel Structures and Superconductivity of Silane under Pressure
Open accessAbstract
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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Cites
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
Oganov, A. R., & Glass, C. W. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2210932 · Cited by 2,596
Cited by
How Evolutionary Crystal Structure Prediction Works—and Why
Oganov, A. R., Lyakhov, A. O., & Valle, M. (2011) · Accounts of Chemical Research · doi:10.1021/ar1001318 · Cited by 1,240
Self-citationPeng, F., Sun, Y., Pickard, C. J., Needs, R. J., Wu, Q., & Ma, Y. (2017) · Physical Review Letters · doi:10.1103/physrevlett.119.107001 · Cited by 955
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Metadata
- Authors
- Martinez-Canales, M., Oganov, A. R., Ma, Y., Yan, Y., Lyakhov, A. O., & Bergara, A.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2009-02-27
- Volume
- 102
- Issue
- 8
- Pages
- 087005-087005
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2146037467
- Cited by
- 160
- References
- 1
- FWCI
- 14.83
- Type
- journal article
- Language
- en
- Open access
- green
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- Martinez-Canales, M., Oganov, A. R., Ma, Y., Yan, Y., Lyakhov, A. O., & Bergara, A. (2009). Novel Structures and Superconductivity of Silane under Pressure. Physical Review Letters. https://doi.org/10.1103/physrevlett.102.087005
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