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Localized States Mo...
Localized States Model of GeS2 Glasses Based on Electronic States of GenSm Clusters Calculated by Using TD-DFT Method
- Artikel/kapitelEngelska2005
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LIBRIS-ID:oai:research.chalmers.se:bd49b402-611d-46a0-8f8f-6c655e7d2104
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https://research.chalmers.se/publication/11909URI
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Språk:engelska
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Sammanfattning på:engelska
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Ämneskategori:art swepub-publicationtype
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Ämneskategori:ref swepub-contenttype
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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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Mitsa, V.
(författare)
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Johansson, Patrik,1969Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)jpatrik
(författare)
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Chalmers tekniska högskola
(creator_code:org_t)
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Ingår i:Journal of Optoelectronics and Advanced Materials7:4, s. 1881-18881454-4164
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