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EPL
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Instability in the Imma phase of Si

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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/3-Sn and the simple hexagonal phase. These transitions occur for the non-vibrating crystal at 96 and 110kbar, respectively. Two special computational procedures are described that have been developed to find the instabilities. Copyright © EPLA, 2010.

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EPL

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