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The local distortions and the spin Hamiltonian parameters  g  factors  g  ∥ ,  g  ⊥  and the hyperfine structure constants  A  ∥  and  A  ⊥  for isolated vanadyl ions VO 2+  doped in SiO 2  glass at 700°C are theoretically investigated from the perturbation formulas of these parameters for a 3d 1  ion in tetragonally compressed octahedra. In these formulas, the relationships between local structure of VO 2+  ions center and the tetragonal crystal field parameters are established. As a result, the distortion of the ligand octahedron is attributed to the strong axial crystal-fields associated with the short V 4+ –O 2−  bond due to the strong V=O bonding in the silica matrix. The theoretical spin Hamiltonian parameters obtained in this work show reasonable agreement with the experimental data.

Theoretical investigations of the local distortion and spectral properties for VO 2+ in SiO 2 Glass