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Title: | LOCALIZED STATES MODEL OF GeS2 GLASSES BASED ON ELECTRONIC STATES OF GenSm CLUSTERS CALCULATED BY USING TD-DFT METHOD |
Authors: | Holomb, R.M. Mitsa, V.M. Johansson, P. Міца, Володимир Михайлович |
Keywords: | Chalcogenide glasses, g-GeS2, Band-tail states, GenSm cluster |
Issue Date: | 2005 |
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(Ti). 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-exS100-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. |
Type: | Text |
Publication type: | Стаття |
URI: | https://dspace.uzhnu.edu.ua/jspui/handle/lib/4319 |
Appears in Collections: | Наукові публікації кафедри інформаційних управляючих систем та технологій |
Files in This Item:
File | Description | Size | Format | |
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08_OptAdvMat-2005.pdf | 179.14 kB | Adobe PDF | View/Open |
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