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

Abstract

The four optical spectrum bands (or d-d transitions) and six spin Hamiltonian parameters (g factors gx, gy, gz and hyperfine structure constants Ax, Ay, Az) of the rhombic Zr3+ (4d1) 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 3d1 system) are effective in the explanations of the optical and electron paramagnetic resonance spectra for a 4d1 system. From the calculations, the optical spectrum bands are reassigned and the defect structure of the rhombic Zr3+ center in Y3Al5O12 crystal is estimated.