Abstract
Abstract The local structure of the tetragonal Er3+ center in CaO is theoretically studied by using the perturbation formulas of the g factors for a 4f11 ion in tetragonal symmetry. In these formulas, the contributions to the g factors from the second-order perturbation terms and the admixtures of various states are taken into account. Based on the investigations, this center is suggested to be the impurity Er3+ substituting the host Ca2+ site, associated with a Ca2+ vacancy VCa in the [100] (C4) axis due to charge compensation. By studying the g factors of the tetragonal center, impurity Er3+ is expected to undergo an off-center displacement ΔZ(≈ 0.2 Å ) towards the VCa along the C4 axis because of the electrostatic attraction. The calculated g factors based on the displacement ΔZ show reasonable agreement with the observed values.
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