Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes
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...
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| Published in: | Functional Materials |
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| Date: | 2018 |
| Main Authors: | , , , , , , , , |
| Format: | Article |
| Language: | English |
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НТК «Інститут монокристалів» НАН України
2018
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| Online Access: | https://nasplib.isofts.kiev.ua/handle/123456789/157143 |
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| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes / O.A. Zhikol, A.V. Luzanov, I.V. Omelchenko, A.L. Pushkarchuk, V.A. Pushkarchuk, A.P. Nizovstev, S.Ya. Kilin, T.V. Bezyazychnaya, S.A. Kuten' // Functional Materials. — 2018. — Т. 25, № 2. — С. 337-341. — Бібліогр.: 29 назв. — англ. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| _version_ | 1862698605250347008 |
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| author | 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. |
| author_facet | 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. |
| citation_txt | Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes / O.A. Zhikol, A.V. Luzanov, I.V. Omelchenko, A.L. Pushkarchuk, V.A. Pushkarchuk, A.P. Nizovstev, S.Ya. Kilin, T.V. Bezyazychnaya, S.A. Kuten' // Functional Materials. — 2018. — Т. 25, № 2. — С. 337-341. — Бібліогр.: 29 назв. — англ. |
| collection | DSpace DC |
| container_title | Functional Materials |
| description | 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 ransition a significant effect of excitation localization in the defect vicinity.
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| first_indexed | 2025-12-07T16:33:39Z |
| format | Article |
| fulltext | |
| id | nasplib_isofts_kiev_ua-123456789-157143 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 1027-5495 |
| language | English |
| last_indexed | 2025-12-07T16:33:39Z |
| publishDate | 2018 |
| publisher | НТК «Інститут монокристалів» НАН України |
| record_format | dspace |
| spelling | 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. 2019-06-19T16:21:47Z 2019-06-19T16:21:47Z 2018 Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes / O.A. Zhikol, A.V. Luzanov, I.V. Omelchenko, A.L. Pushkarchuk, V.A. Pushkarchuk, A.P. Nizovstev, S.Ya. Kilin, T.V. Bezyazychnaya, S.A. Kuten' // Functional Materials. — 2018. — Т. 25, № 2. — С. 337-341. — Бібліогр.: 29 назв. — англ. 1027-5495 DOI:https://doi.org/10.15407/fm25.02.337 https://nasplib.isofts.kiev.ua/handle/123456789/157143 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 ransition a significant effect of excitation localization in the defect vicinity. en НТК «Інститут монокристалів» НАН України Functional Materials Modeling and simulation Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes Article published earlier |
| spellingShingle | Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes 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. Modeling and simulation |
| title | Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes |
| title_full | Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes |
| title_fullStr | Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes |
| title_full_unstemmed | Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes |
| title_short | Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes |
| title_sort | use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various sic polytypes |
| topic | Modeling and simulation |
| topic_facet | Modeling and simulation |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/157143 |
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