【摘要】 本文利用强场图像中的高阶微扰公式计算了Y₂Ti₂O₇:Cr³⁺晶体的电子顺磁共振谱（EPR）参量(g因子g_//,g⊥和零场分裂D),计算中采用双旋-轨耦合参量模型,同时考虑了中心离子和配体的旋-轨耦合对EPR参量的贡献,计算结果与实验值很好地吻合.结果表明Cr³⁺掺入Y₂Ti₂O₇晶体会引起O^2-偏向[111]方向（C₃轴）2.55°,同时,杂质中心O^2--Cr³⁺键长相对于基质晶体的O^2--Ti⁴⁺键长增加0.005 A.更多还原

【Abstract】 The EPR Parameters(g factors g_?,g_? and zero-field splitting D),of Y₂Ti₂O₇:Cr³⁺ crystal are calculated from the high-order perturbation formulas based on the strong field scheme.In the calculations, two spin-orbit coupling parameters model is used,and both the contributions from the spin-orbital coupling of central transition metal and the ligands are taken into account.The calculation results are in reasonable agreement with the experimental data.The results show that angle of O^2-with C₃ axis decreases 2.57°and O^2--Cr³⁺ bond length increases 0.055 A in defect center,with respect to the corresponding angle of O_<sup>2- with C₃ axis and O^2--Ti⁴⁺ distance in host crystal,respectively,when doped -Cr³⁺ ions replace Ti⁴⁺ ions in Y₂Ti₂O₇ crystal.更多还原