Excited state structural analysis (ESSA) for correlated states of spin-flip type: application to electronic excitations in nanodiamonds with defects
Vernadsky National Library of Ukraine
Переглянути архів Інформація| Поле | Співвідношення | |
| Title |
Excited state structural analysis (ESSA) for correlated states of spin-flip type: application to electronic excitations in nanodiamonds with defects
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| Creator |
Luzanov, A.V.
Zhikol, O.A. |
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| Subject |
Modeling and simulation
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| 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-).
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| Date |
2017-06-12T11:03:11Z
2017-06-12T11:03:11Z 2016 |
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| Type |
Article
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| Identifier |
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 |
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| Language |
en
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| Relation |
Functional Materials
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| Publisher |
НТК «Інститут монокристалів» НАН України
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