https://libeldoc.bsuir.by/handle/123456789/34083| Название: | Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes |
| Авторы: | Zhikol, O. A. Luzanov, A. V. Omelchenko, I. V. Pushkarchuk, A. L. Pushkarchuk, V. A. Nizovstev, A. P. Kilin, S. Ya. Bezyazychnaya, T. V. Kuten', S.A. |
| Ключевые слова: | публикации ученых;nanoparticles;carborundum polytypes;density functional theory;TDDFT;model core potentials;excited state localization |
| Дата публикации: | 2018 |
| Издательство: | Institute for Single Crystal |
| Описание: | Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes / O. A. Zhikol and other // Functional Materials. – 2018. – №25(2). – P. 337 – 341. – DOI: 10.15407/fm25.02.337. |
| Аннотация: | We studied electronic properties of the ground and lowest excited states of SiC defective nanoclusters falling into 3C, 2H and 4H polymorphic types. The standard time-dependent DFT method was used along with the economical model-core-potential approximation. Basing on our earlier works, we performed the corresponding excited state structural analysis and show for the lowest triplet-triplet transition a significant effect of excitation localization in the defect vicinity. |
| URI: | https://libeldoc.bsuir.by/handle/123456789/34083 |
| Располагается в коллекциях: | Публикации в зарубежных изданиях |
| Файл | Описание | Размер | Формат | |
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| Zhikol_Use.pdf | 613.45 kB | Adobe PDF | Открыть |
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