Theoretical Studies of the Electron Paramagnetic Resonance and Optical Spectral Data for Vanadium(IV) Ion in Yttrium Aluminum Garnet Crystal

ABSTRACT

Four spin-Hamiltonian parameters (g factors g _// and g _⊥ and hyperfine structure constants A _// and A _⊥) and two optical spectral band positions for vanadium(IV) (V⁴⁺) ion in the tetrahedral Al³⁺ site of yttrium aluminum garnet (Y₃Al₅O₁₂) crystals are calculated from the (third-order) perturbation theory method (PTM) and complete diagonalization (of energy matrix) method (CDM). Both methods are based on the cluster approach. The calculated results from both methods coincide and reasonably agree with the experimental values. The defect structure of V⁴⁺ center (which is different from the corresponding structure in the host crystal) in Y₃Al₅O₁₂ crystal is also obtained from the calculation.

KEYWORDS:

• crystal- and ligand-field theory
• defect structure
• electron paramagnetic resonance
• optical spectrum
• vanadium ion(IV) (V⁴⁺)
• yttrium aluminum garnet (Y₃AL₅O₁₂)

Notes

Note: The calculated errors or uncertainties in the parentheses are due to the uncertainties of adjustable parameters shown in text.

^a Calculated using PTM.

^b Calculated using CDM (either CDM-I or CDM-II).

^c The value is actually the absolute value.