Abstract
The EPR parameters (zero-field splitting D and g factors g‖ and g⊥) and the local structure for the tetragonal Fe+ center in KTaO3 are theoretically studied by using the perturbation formulas of the EPR parameters for a 3d7 ion in tetragonally distorted dodecahedra. Based on these studies, we find that the impurity Fe+ may not locate on the regular dodecahedral K+ site but suffer a large off-center displacement ΔZ (≈ 0.43 Å) along one of the 100 〈or C4〉 axes, which is responsible for the large tetragonal distortion of the impurity center. The displacement ΔZ obtained in this work is comparable with that (≈ 0.46 Å ) of a similar monovalent Li+ on K+ site of KTaO3 obtained from the nuclear quadrupole shift and can be regarded as reasonable. The calculated g factors, particularly the anisotropy Δg (= Kg⊥ −g‖) based on the above displacement, agree with the observed values.
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