Theoretical studies of EPR spectra and defect structure for Er3+ center in lithium niobate

The optical and EPR spectra of octahedral Er(3+) center in LiNbO(3) have been studied by diagonalizing 364 x 364 complete energy matrices. The new set of crystal-field parameters that can well account for the Stark levels and EPR parameters have been obtained for Er(3+) ions in LiNbO(3). Simultaneously, by simulating the most reliable six-order parameter B(60) obtained, we have presented the evidence that the Er(3+) ions do not occupy the actual Li(+) site, but have a displacement along the C(3)-axis away from the Li(+) center by about 0.0454 nm. The conclusion is well in accord with that drawn by earlier workers.