Investigations of g-factor for Ti3+, V4+ and Cr5+ in anatase

Abstract

The g-factor formulas for d¹ ions in anatase are deduced from the Jahn–Teller effect and contributions of the charge transfer levels. The tetragonal distortions R_∥–R_⊥ (where R_∥ and R_⊥ denote the metal–ligand distances parallel with and perpendicular to the tetragonal axis) for Ti³⁺, V⁴⁺ and Cr⁵⁺ in anatase are studied to calculate the g-factors and the calculations are in good agreement with the experimental values. The distortions are much larger than the corresponding values in the pure crystal. The contributions of the charge transfer levels to g factors increase with the increasing valence state. It must be taken into account in the precise calculations of g factors for the high valence state d¹ ions in crystals.