Optical spectra and spin Hamiltonian parameters for rhombic Zr3+ in Y3Al5O12

The four optical spectrum bands (or d-d transitions) and six spin Hamiltonian parameters (g factors g(x), g(y), g(z) and hyperfine structure constants A(x), A(y), A(z)) of the rhombic Zr3+ (4d(1)) center in Y3Al5O12 crystal are calculated from the complete diagonalization (of energy matrix) method and the perturbation theory method. The calculated results from both methods are not only close to each other but also in good agreement with the experimental values. It appears that the two microscopic theory methods (which are very close to those used in a 3d(1) system) are effective in the explanations of the optical and electron paramagnetic resonance spectra for a 4d(1) system. From the calculations, the optical spectrum bands are reassigned and the defect structure of the rhombic Zr3+ center in Y3Al5O12 crystal is estimated. (c) 2007 American Institute of Physics.