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2015 | 127 | 3 | 795-798
Article title

Complete Diagonalization Calculation of the Optical and EPR Data for the Tetragonal Cu^{2+} Center in Cu^{2+}-Doped ZnSe Nanocrystals

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Abstracts
EN
By using the complete diagonalization (of energy matrix) method based on the cluster approach (where the admixture between the d orbitals of d^{n} ion and p orbitals of ligands due to covalence effect is considered), the optical and electron paramagnetic resonance data (three optical band positions and four EPR parameters g_{∥}, g_{⊥}, A_{∥}, A_{⊥}) are calculated for the tetragonal Cu^{2+} center in Cu^{2+}-doped poly vinyl alcohol (PVA) passivated ZnSe nanocrystals with the defect model of Cu^{2+} in the interstitial octahedral site in ZnSe. The calculated results are near the experimental values. The tetragonal elongation of the Cu^{2+} octahedral cluster in ZnSe nanocrystals is obtained. The results are discussed.
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  • Department of Physics, Civil Aviation Flight University of China, Guanghan, People's Republic of China
  • Department of Material Science, Sichuan University, Chengdu 610064, People's Republic of China
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bwmeta1.element.bwnjournal-article-appv127n326kz
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