ZnO∶V^(3+)及CdS∶V^(3+)的零场分裂和g因子的研究

THEORETICAL INVESTIGATIONS OF THE ZERO FIELD SPLITTING AND g FACTORS FOR ZnO∶V 3+ AND CdS∶V 3+ CRYSTALS

考虑到３ｄｎ离子ｄ电子ｅ轨道和ｔ２轨道的径向部分在晶体中以不同的方式畸变，及由于中心离子ｄ电子与配体ｐ电子相互混合而引起的配体旋轨耦合作用，对ＥＰＲ参量Ｄ因子和ｇ位移Δｇ∥（＝ｇ∥－ｇｓ），Δｇ⊥（＝ｇ⊥－ｔｓ）的贡献，用一种基于离子簇方法的模型，计算了ＺｎＯ∶Ｖ３＋及ＣｄＳ∶Ｖ３＋晶体的零场分裂Ｄ因子和ｇ位移Δｇ∥，Δｇ⊥。

The zero field splitting D and g factors Δ g ∥(=g ∥-g e) and Δ g ⊥(=g ⊥-g e) for ZnO∶V 3+ and CdS∶V 3+ crystals are calculated from the high order perturbation formulas of EPR parameters based on the two spin orbit(S.O.) coupling parameter model, where the contributions to EPR parameters from both the S.O. coupling parameter of central 3 d 2 ion and that of ligand are considered.The calculated results show good agreement with the observed values. The results are comparedwith those calculated from the conventional one S.O. parameter model where the contributions only from the S.O. coupling parameter of 3 d 2 ion are considered,it suggestts that the calculations of EPR parameters D ,Δ g ∥ and Δ g ⊥ for 3 d 2 ions in tetrahedrally coordinated semiconductors should prefer the two S.O. parameter model over the one S.O. parameter model.