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Novel high-pressure silicon allotrope with quartz topology from first principles

Matar, Samir F. et al.
arXiv (All) · Papers
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materials-science
A novel silicon allotrope, qtz Si, with quartz topology is proposed and investigated alongside four known allotropes (dia Si-I, lon Si-IV, bsn Si-II, and gsi Si-III) using first-principles density functional theory. qtz Si is found to exhibit the smallest atom-averaged volume (18.06 A3), highest den
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