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Information × Registration Number 0217U007280, 0117U007678 , R & D reports Title Theoretical study of properties of paramagnetic color centers in nano-silicon carbide with quantum chemical methods. popup.stage_title Head Lusanov Anatoliy Vitaliyovich, Registration Date 26-12-2017 Organization State Scientific Institution "Institute for Single Crystals" of National Academy of Sciences of Ukraine popup.description2 3. A convenient techique for geometrical finite clusters building is developed for a set of the most important SiC polytypes. A quantitative geometric-topological characterization of the clusters is introduced using the proposed second order electron curvature index. Computations of the excited states of nano-SiC are carried out with further detailed analysis in the frame of the author's ESSA method. The method is augmented by spin density transfer analysis, the respective indices are introduced. It is created a new, variationally correct, approach to the excited state spin properties estimation in the time-dependent Hartree-Fock and DFT schemes. It is shown that for the defective nano-SiC of 3C, 2h, and 4H polytypes, the selected quantum-chemical methods (range-separated functionals CAM-B3LYP and M11, valence type AO basis MCP-DZ) describe the structures with the divacancy quite well. Is is found that in the nano-SiC studied, the lowest optically active transition is considerably (about 70%) localized on the six dangling atoms in the divacancy neighbourhood. The transition is characterized by a strong charge and spin transfer from the dangling carbon atoms to the silicon ones. Product Description popup.authors Жикол Олег Анатолійович Омельченко Ірина Володимирівна popup.nrat_date 2020-04-02 Close