Excited state structural analysis (ESSA) for correlated states of spin-flip type: application to electronic excitations in nanodiamonds with defects
The previously developed ESSA for configuration interaction singles (CIS) method is extended to a more rigorous many-body theory of excited states based on spin-flip (SF) transformations. The so-called SF-CIS (SF approach for CIS) is used, and the respective ESSA indices are constructed. These are a...
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| Видавець: | НТК «Інститут монокристалів» НАН України |
|---|---|
| Дата: | 2016 |
| Автори: | , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
НТК «Інститут монокристалів» НАН України
2016
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| Назва видання: | Functional Materials |
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| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/120559 |
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| Цитувати: | Excited state structural analysis (ESSA) for correlated states of spin-flip type: application to electronic excitations in nanodiamonds with defects / A.V. Luzanov, O.A. Zhikol // Functional Materials. — 2016. — Т. 23, № 1. — С. 63-70. — Бібліогр.: 44 назв. — англ. |
Репозиторії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| id |
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irk-123456789-1205592017-06-13T03:04:50Z Excited state structural analysis (ESSA) for correlated states of spin-flip type: application to electronic excitations in nanodiamonds with defects Luzanov, A.V. Zhikol, O.A. Modeling and simulation The previously developed ESSA for configuration interaction singles (CIS) method is extended to a more rigorous many-body theory of excited states based on spin-flip (SF) transformations. The so-called SF-CIS (SF approach for CIS) is used, and the respective ESSA indices are constructed. These are atomic excitation indexes L*A, interatomic charge-transfer numbers lA - > B, and others. By using these quantities, low-lying excitations in the modelled nanodiamonds with color centers (first of all, nitrogen-vacancy (NV) centers) are investigated at a semiempirical level of the theory. It is shown that the lowest excitations are significantly localized in a vicinity of the vacancy. Furthermore, the same excitations are characterized by a high interatomic charge transfer. All these features are common to both types of the NV centers (neutral NV0 and negative NV-). 2016 Article Excited state structural analysis (ESSA) for correlated states of spin-flip type: application to electronic excitations in nanodiamonds with defects / A.V. Luzanov, O.A. Zhikol // Functional Materials. — 2016. — Т. 23, № 1. — С. 63-70. — Бібліогр.: 44 назв. — англ. 1027-5495 http://dspace.nbuv.gov.ua/handle/123456789/120559 :DOI: dx.doi.org/10.15407/fm23.01.063 en Functional Materials НТК «Інститут монокристалів» НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| topic |
Modeling and simulation Modeling and simulation |
| spellingShingle |
Modeling and simulation Modeling and simulation Luzanov, A.V. Zhikol, O.A. Excited state structural analysis (ESSA) for correlated states of spin-flip type: application to electronic excitations in nanodiamonds with defects Functional Materials |
| description |
The previously developed ESSA for configuration interaction singles (CIS) method is extended to a more rigorous many-body theory of excited states based on spin-flip (SF) transformations. The so-called SF-CIS (SF approach for CIS) is used, and the respective ESSA indices are constructed. These are atomic excitation indexes L*A, interatomic charge-transfer numbers lA - > B, and others. By using these quantities, low-lying excitations in the modelled nanodiamonds with color centers (first of all, nitrogen-vacancy (NV) centers) are investigated at a semiempirical level of the theory. It is shown that the lowest excitations are significantly localized in a vicinity of the vacancy. Furthermore, the same excitations are characterized by a high interatomic charge transfer. All these features are common to both types of the NV centers (neutral NV0 and negative NV-). |
| format |
Article |
| author |
Luzanov, A.V. Zhikol, O.A. |
| author_facet |
Luzanov, A.V. Zhikol, O.A. |
| author_sort |
Luzanov, A.V. |
| title |
Excited state structural analysis (ESSA) for correlated states of spin-flip type: application to electronic excitations in nanodiamonds with defects |
| title_short |
Excited state structural analysis (ESSA) for correlated states of spin-flip type: application to electronic excitations in nanodiamonds with defects |
| title_full |
Excited state structural analysis (ESSA) for correlated states of spin-flip type: application to electronic excitations in nanodiamonds with defects |
| title_fullStr |
Excited state structural analysis (ESSA) for correlated states of spin-flip type: application to electronic excitations in nanodiamonds with defects |
| title_full_unstemmed |
Excited state structural analysis (ESSA) for correlated states of spin-flip type: application to electronic excitations in nanodiamonds with defects |
| title_sort |
excited state structural analysis (essa) for correlated states of spin-flip type: application to electronic excitations in nanodiamonds with defects |
| publisher |
НТК «Інститут монокристалів» НАН України |
| publishDate |
2016 |
| topic_facet |
Modeling and simulation |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/120559 |
| citation_txt |
Excited state structural analysis (ESSA) for correlated states of spin-flip type: application to electronic excitations in nanodiamonds with defects / A.V. Luzanov, O.A. Zhikol // Functional Materials. — 2016. — Т. 23, № 1. — С. 63-70. — Бібліогр.: 44 назв. — англ. |
| series |
Functional Materials |
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2023-10-18T20:37:21Z |
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2023-10-18T20:37:21Z |
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1796150676893466624 |