Chain formation and the origin of structure in the Raman spectrum of a-SiSe2

Koblar Jackson, Shau Grossman

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13 Scopus citations

Abstract

We have used a first-principles method based on the density functional theory to investigate the Raman spectrum of a-SiSe2. By calculating vibrational frequencies and associated Raman intensities for a series of cluster models, we arrive at an interpretation of the observed spectrum that directly links spectral features to structural units in the glass. The results indicate that edge-sharing chains containing three tetrahedra are a dominant structural motif in the stoichiometric glass.

Original languageEnglish
Article number012206
Pages (from-to)122061-122064
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number1
StatePublished - Jan 1 2002

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