Phys. Rev. B 65, 012206 (2001) [4 pages]Chain formation and the origin of structure in the Raman spectrum of a-SiSe2Received 31 May 2001; published 12 December 2001 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. © 2001 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.65.012206
DOI:
10.1103/PhysRevB.65.012206
PACS:
61.43.-j, 63.50.+x, 78.30.-j
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