CAJ | 학술논문

考虑到d电子t2g轨道与eg轨道局域性的差异,用双共价因子研究了掺Co2+的共价晶体ZnX(X=S,Se)的光学吸收谱.在研究顺磁g因子时,除考虑中心离子的旋-轨耦合贡献外,还计及配体的旋-轨耦合贡献(双ξ模型).研究表明,计算结果与实验值吻合得很好,对于一些共价性较强的化合物晶体,该方法更加有效.
고필도d전자t2g궤도여eg궤도국역성적차이,용쌍공개인자연구료참Co2+적공개정체ZnX(X=S,Se)적광학흡수보.재연구순자g인자시,제고필중심리자적선-궤우합공헌외,환계급배체적선-궤우합공헌(쌍ξ모형).연구표명,계산결과여실험치문합득흔호,대우일사공개성교강적화합물정체,해방법경가유효.
The optical absorption spectra of the covalent crystals ZnX(X=S,Se) doped with Co2+ are studied using the double covalency factors,which considers the anisotropic distortion of eg and t2g orbits for d electron.When the paramagnetic g factor is calculated,the contributions of the spin-orbit coupling from the ligand ions are taken into account besides that from the central ion,which is the double ξ model.The calculated results indicate that the theoretical values coincide with the experimental values very well.This suggests that the method presented in this paper could be more valid to some strongly-covalent crystals.