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  • Title: Investigations of the EPR zero-field splitting and the defect structure for Mn(2+) and Fe(3+) ions in anatase crystals.
    Author: Qu GQ, Wu XX, Zheng WC.
    Journal: Spectrochim Acta A Mol Biomol Spectrosc; 2007 Nov; 68(3):905-7. PubMed ID: 17418632.
    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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