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...
Saved in:
| Published in: | Functional Materials |
|---|---|
| Date: | 2016 |
| Main Authors: | , |
| Format: | Article |
| Language: | English |
| Published: |
НТК «Інститут монокристалів» НАН України
2016
|
| Subjects: | |
| Online Access: | https://nasplib.isofts.kiev.ua/handle/123456789/120559 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | 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. |
Institution
Digital Library of Periodicals of National Academy of Sciences of Ukraine| _version_ | 1862625149345333248 |
|---|---|
| author | Luzanov, A.V. Zhikol, O.A. |
| author_facet | Luzanov, A.V. Zhikol, O.A. |
| 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. |
| collection | DSpace DC |
| container_title | 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-).
|
| first_indexed | 2025-12-07T13:34:20Z |
| format | Article |
| fulltext | |
| id | nasplib_isofts_kiev_ua-123456789-120559 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 1027-5495 |
| language | English |
| last_indexed | 2025-12-07T13:34:20Z |
| publishDate | 2016 |
| publisher | НТК «Інститут монокристалів» НАН України |
| record_format | dspace |
| spelling | 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 |
| 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 | 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_short | 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 |
| topic | Modeling and simulation |
| topic_facet | Modeling and simulation |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/120559 |
| work_keys_str_mv | AT luzanovav excitedstatestructuralanalysisessaforcorrelatedstatesofspinfliptypeapplicationtoelectronicexcitationsinnanodiamondswithdefects AT zhikoloa excitedstatestructuralanalysisessaforcorrelatedstatesofspinfliptypeapplicationtoelectronicexcitationsinnanodiamondswithdefects |