Abstract
The EPR zero-field splittings D of Mn 2+ and Fe 3+ ions in anatase crystals at room and low temperatures are calculated from the high-order perturbation formula of zero-field splitting D for 3d 5 ions in tetragonal symmetry based on the dominant spin-orbit coupling mechanism. The calculated results are consistent with the observed values. From the calculations, Mn 2+ and Fe 3+ ions are suggested to substitute for Ti 4+ ions in anatase (in the previous paper, Mn 2+ ion was suggested at an interstitial site rather than substitutional site) and the defect structures (characterized mainly by the local oxygen parameter u) for both tetragonal Mn 2+ and Fe 3+ impurity centers are estimated. The different zero-field splitting at room and low temperatures are due mainly to the change of local oxygen parameter u with the temperature. These results are discussed.
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