材料期刊网

The complete high-order perturbation formula of g factor for 3d(3) ions in cubic octahedral site was derived. In the formula, both the contribution Delta g(CF) to g-shift Delta g(=g-g(s), where g(s) =2. 002 3) due to crystal-field (CF) mechanism (related to the interactions of CF excited states with the ground state) and that (Delta g(CT)) due to charge-transfer (CT) mechanism (related to the interactions of CT excited states with the ground state, which is omitted in crystal-field theory) are included. By using the formula and the parameters obtained from the optical spectra of CaZrO(3) : Mn(4+) crystal, the g factor of CaZrO(3) : Mn(4+) was calculated. The result is consistent with the experimental value. The calculations show that the contribution is opposite in sign and about 62% in magnitude compared with the contribution Delta g(CF). It appears that both CF and CT mechanisms should be considered in the calculation of g factor for the high valence 3d(3) (e. g., Mn(4+) and Fe(3+)) ions in crystals.