title: Theoretical studies of EPR spectra and defect structure for Er3+ center in lithium niobate.
abstract: 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.
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
authors.forename: Rui-Peng
authors.initials: RP
authors.lastname: Chai
authors.forename: Xiao-Yu
authors.initials: XY
authors.lastname: Kuang
authors.forename: Mei-Ling
authors.initials: ML
authors.lastname: Duan
authors.forename: Cai-Xia
authors.initials: CX
authors.lastname: Zhang
mesh_terms: D003460:Crystallization; D004578:Electron Spin Resonance Spectroscopy; D004871:Erbium / Q000737:chemistry*; D008956:Models, Chemical; D009556:Niobium / Q000737:chemistry*; D010087:Oxides / Q000737:chemistry*
chemical_list: D010087:Oxides; D009556:Niobium; C091692:lithium niobate; D004871:Erbium