Studies of the spin-Hamiltonian parameters and defect structures for Gd3+ ions in zircon-structure silicates MSiO4 (M = Zr, Hf, Th)

The spin-Hamiltonian parameters (g factors g∥, g⊥ and zero-field splittings b20, b40, b44, b60, b64) for 4f7 ion Gd3+ at the tetragonal M4+ site of zircon-structure silicates MSiO4 (M = Zr, Hf, Th) are calculated from a diagonalization (of energy matrix) method. The Hamiltonian concerning this energy matrix contains the free-ion, crystal-field interaction and Zeeman interaction terms and the 56 × 56 energy matrix is constructed by considering the ground multiplet 8S7/2 and the excited multiplets 6L7/2 (L = P, D, F, G, H, I). The defect structures of Gd3+ centers in the three MSiO4 crystals are yielded from the calculation. The results are discussed.

Graphical abstractThe spin-Hamiltonian parameters (g factors g∥, g⊥ and zero-field splittings bmn) for 4f7 ion Gd3+ at the tetragonal M4+ site of zircon-structure silicates MSiO4 (M = Zr, Hf, Th) are calculated from a diagonalization (of energy matrix) method, and the defect structures of Gd3+ centers in these crystals are obtained from the calculations.Figure optionsDownload full-size imageDownload as PowerPoint slideResearch highlights► Spin-Hamiltonian parameters of the tetragonal Gd3+ center in MSiO4 (M = Zr, Hf, Th). ► Calculation of these parameters using diagonalization (of energy matrix) method. ► Study of defect structures for tetragonal Gd3+ centers in MSiO4 (M = Zr, Hf, Th).