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Theoretical Studies of the Electron Paramagnetic Resonance and Optical Spectral Data for Vanadium(IV) Ion in Yttrium Aluminum Garnet Crystal |
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| Authors: | Weiqing Yang Wenchen Zheng |
| Affiliation: | 1. Department of Photoelectric Technology , Chengdu University of Information Technology , Chengdu, P. R. China;2. Department of Material Science , Sichuan University , Chengdu, P. R. China cdywq@cuit.edu.cn;4. Department of Material Science , Sichuan University , Chengdu, P. R. China |
| Abstract: | Four spin-Hamiltonian parameters (g factors g // and g ⊥ and hyperfine structure constants A // and A ⊥) and two optical spectral band positions for vanadium(IV) (V4+) ion in the tetrahedral Al3+ site of yttrium aluminum garnet (Y3Al5O12) crystals are calculated from the (third-order) perturbation theory method (PTM) and complete diagonalization (of energy matrix) method (CDM). Both methods are based on the cluster approach. The calculated results from both methods coincide and reasonably agree with the experimental values. The defect structure of V4+ center (which is different from the corresponding structure in the host crystal) in Y3Al5O12 crystal is also obtained from the calculation. |
| Keywords: | crystal- and ligand-field theory defect structure electron paramagnetic resonance optical spectrum vanadium ion(IV) (V4+) yttrium aluminum garnet (Y3AL5O12) |