Excited state structural analysis (ESSA) for correlated states of spin-flip type - application to electronic excitations in nanodiamonds with defects
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2016-03-15 |
| Journal | Functional materials |
| Authors | A. V. Luzanov |
| Citations | 5 |
Abstract
Section titled āAbstractāThe 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-).
Tech Support
Section titled āTech SupportāOriginal Source
Section titled āOriginal SourceāReferences
Section titled āReferencesā- 1970 - Lectures on Quantum Statistics
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