Article ID Journal Published Year Pages File Type
1624849 Journal of Alloys and Compounds 2008 4 Pages PDF
Abstract

The spin Hamiltonian (SH) parameters (g factors gx, gy, gz and hyperfine structure constants Ax, Ay, Az) of the low-symmetry NbLi4+ antisite defect center in the X-ray-irradiated congruent undoped LiNbO3 crystal are calculated from the high-order perturbation formulas of SH parameters for d1 ions. The calculated results are in reasonable agreement with the experimental values. Some information related to the defect structure of the NbLi4+ center (characterized mainly by the NbLi4+ displacement Δz from the ideal Li+ site along C3 axis and the displacement Δx of O2− ions in the oxygen triangle between NbLi4+ and NbNb5+) is obtained from the calculations. These displacements are consistent with the expectation based on the electrostatic interaction and electron cloud overlap. The results are discussed.

Related Topics
Physical Sciences and Engineering Materials Science Metals and Alloys
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