Investigations of the EPR zero-field splitting and the defect structure for Mn(2+) and Fe(3+) ions in anatase crystals |
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Authors: | Qu Gui-Qiang Wu Xiao-Xuan Zheng Wen-Chen |
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Institution: | Department of Material Science, Sichuan University, Chengdu, PR China. |
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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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