Instability in the Imma phase of Si

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Published 16 November 2010 Europhysics Letters Association
, , Citation S. L. Qiu and P. M. Marcus 2010 EPL 92 27002 DOI 10.1209/0295-5075/92/27002

0295-5075/92/2/27002

Abstract

The Imma phase of Si is found by first-principles calculations to have unstable states at the two ends of its structural range. These instabilities force first-order transitions to both the β-Sn and the simple hexagonal phase. These transitions occur for the non-vibrating crystal at 96 and 110 kbar, respectively. Two special computational procedures are described that have been developed to find the instabilities.

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10.1209/0295-5075/92/27002