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- Holomb, R., et al.
(författare)
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Boson peak in low-frequency Raman spectra of AsxS100-x glasses: nanocluster contribution
- 2010
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Ingår i: Physica Status Solidi (C) Current Topics in Solid State Physics. - : Wiley. - 1610-1642 .- 1862-6351. ; 7:3-4, s. 885-888
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Tidskriftsartikel (refereegranskat)abstract
- The origin of the Boson peak was investigated using Raman spectroscopy and ab initio calculations. Low frequency Raman active vibrational modes of different branchy-, ring- and cage-like AsmSn nanoclusters were calculated and compared to experimentally determined Raman spectra of AsxS100-x glasses with different compositon. A good correlation was found between the spectral features and the calculated Raman modes. The possible structural nature of the Boson peak in arsenic chalcogenides is proposed and discussed.
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| 4. |
- Holomb, R., et al.
(författare)
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Localized States Model of GeS2 Glasses Based on Electronic States of GenSm Clusters Calculated by Using TD-DFT Method
- 2005
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Ingår i: Journal of Optoelectronics and Advanced Materials. - 1454-4164. ; 7:4, s. 1881-1888
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Tidskriftsartikel (refereegranskat)abstract
- The first-principles calculation based on time dependent - density functional theory (TDDFT) reveals the origin of the molecular electronic structure and its connection to the localized states of the g-GeS2(T-i). The band gaps computed for GenSm clusters representing the local structures and their correlation to the experimental band gaps of g-GexS100-x together with possible model of band-tail states of g-GeS2 have been discussed. According to the observed results we propose to consider the band-gap states of g-GexS100-x as superposition of electronic states of GenSm clusters. The type and concentration of these clusters are compositionally-dependent and influenced by technological conditions used for glass preparation.
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