1. Department of Applied Physics, Chongqing Institute of Technology, Chongqing 400050, China 2. Department of Physics, Civil Aviation Flying Institute of China, Guanghan 618307, China 3. Department of Material Science, Sichuan University, Chengdu 610064, China 4. International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
Abstract：In the present paper, the 45×45 energy matrix of the 3d2 ions in trigonal symmetry with the strong-field-coupling mechanism is established. The forty-five optical energy levels and five EPR parameters (including the zero-field splitting D, g factors g∥,g⊥ and hyperfine structure constants A∥, A⊥) of ZnO∶V3+ cryst are calculated from the diagonalization of this complete energy matrix. The calculated results are in agreement with the observed values. Based on the calculation, it was found that the local structure of V3+ impurity center is different from the corresponding structure in the host crystal, i.e., the V3+ ion in ZnO does not occupy the exact Zn2+ site, but is displaced by ΔZ≈0.003 nm along the c3 axis. The reasonableness of these results is discussed.
Key words：Optical spectra;Electron paramagnetic resonance (EPR);Crystal field theory;ZnO:V3+
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