Investigations of the spin-Hamiltonian parameters,optical absorption bands,and local structure for the tetragonal Cu2+ center in Cu2+-doped ZnCdO nanopowder |
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| Affiliation: | 1. Department of Materials Engineering, KU Leuven, Kasteelpark Arenberg 44, 3001 Heverlee, Belgium;2. Department of Electrical Engineering (ESAT), KU Leuven, Kasteelpark Arenberg 10, 3001 Heverlee, Belgium;3. Imec—partner in Solliance, Kapeldreef 75, 3001 Heverlee, Belgium;4. School of Chemical Engineering, Yeungnam University, 280 Daehak-ro, Gyeongsan-si, Gyeongbuk 712-749, Republic of Korea;5. Electron Microscopy for Materials Science (EMAT), University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp, Belgium;6. Imec division IMOMEC—partner of Solliance, Wetenschapspark 1, 3590 Diepenbeek, Belgium;7. Institute for Material Research (IMO), Hasselt University, Belgium;8. SIM vzw, Technologiepark 935, 9052 Zwijnaarde, Belgium |
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| Abstract: | The spin-Hamiltonian (or EPR) parameters of tetragonal Cu2+ octahedral centers in ZnCdO nanopowders are calculated from the high-order perturbation formulas based on the cluster approach. In these formulas, the contributions to spin-Hamiltonian parameters due to the admixture between the d orbitals of dn ion and the p orbitals of ligand ions via covalence effect are considered. The crystal field parameters are calculated from the superposition model and so the optical absorption bands (related to the crystal field energy levels) and local structure of Cu2+ octahedral centers in ZnCdO nanopowder are also studied. The calculated spin-Hamiltonian parameters and optical absorption bands are in reasonable agreement with the experimental values. The tetragonal elongation ΔR (=R//−R⊥) of Cu2+ octahedron in ZnCdO nanopowder due to Jahn–Teller effect is acquired from the calculations. The results are discussed. |
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| Keywords: | A. Magnetic materials D. Crystal fields D. Crystal structure D. Electron paramagnetic resonance (EPR) |
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