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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| Datum: | 2016 |
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| Zitieren: | 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. |
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Luzanov, A.V. Zhikol, O.A. 2017-06-12T11:03:11Z 2017-06-12T11:03:11Z 2016 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 https://nasplib.isofts.kiev.ua/handle/123456789/120559 :DOI: dx.doi.org/10.15407/fm23.01.063 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-). en НТК «Інститут монокристалів» НАН України Functional Materials Modeling and simulation Excited state structural analysis (ESSA) for correlated states of spin-flip type: application to electronic excitations in nanodiamonds with defects Article published earlier |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| title |
Excited state structural analysis (ESSA) for correlated states of spin-flip type: application to electronic excitations in nanodiamonds with defects |
| spellingShingle |
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 |
| 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 |
| author |
Luzanov, A.V. Zhikol, O.A. |
| author_facet |
Luzanov, A.V. Zhikol, O.A. |
| topic |
Modeling and simulation |
| topic_facet |
Modeling and simulation |
| publishDate |
2016 |
| language |
English |
| container_title |
Functional Materials |
| publisher |
НТК «Інститут монокристалів» НАН України |
| format |
Article |
| 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-).
|
| issn |
1027-5495 |
| url |
https://nasplib.isofts.kiev.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. |
| work_keys_str_mv |
AT luzanovav excitedstatestructuralanalysisessaforcorrelatedstatesofspinfliptypeapplicationtoelectronicexcitationsinnanodiamondswithdefects AT zhikoloa excitedstatestructuralanalysisessaforcorrelatedstatesofspinfliptypeapplicationtoelectronicexcitationsinnanodiamondswithdefects |
| first_indexed |
2025-12-07T13:34:20Z |
| last_indexed |
2025-12-07T13:34:20Z |
| _version_ |
1850856660287881216 |