掺Mo钨酸盐BaWO4中g因子和局部结构的研究
Research on the g factors and local structure of the Mo？？？？5+？？-〖JP2〗doped BaWO？？？？4？？ crystal

用建立在双机制模型的高阶微扰公式计算了X-射线照射的钨酸盐BaWO？？？？4？？中四角对称(MoO？？？？4？？)？？？？3？？？？ ？？Symbolm@@ 四面体基团的？？g？？ 因子，在这个模型中，不仅考虑了常用的晶场机制，而且还包括了常被忽略的荷移机制对？？g？？因子的贡献.计算结果表明，要合理和准确地计算高价态d？？？？n？？离子在晶体中的？？g？？因子，荷移机制的贡献应予考虑.通过计算，还获得了BaWO？？？？4？？中(MoO？？？？4？？)？？？？3？？？？ ？？Symbolm@@ 杂质中心的局部结构数据.
The high-order perturbation formulas based on the two-mechanism model are applied to calculate the g factors ？？g？？？？//？？？？ and ？？g？？？？？？⊥？？ of the tetragonal (MoO？？？？4？？)？？？？3？？？？ ？？Symbolm@@ center in BaWO？？？？4？？ crystal irradiated by X-ray. The model contains the contributions to g factors from both the crystal-field (CF) mechanism and charge-transfer (CT) mechanism (note: CT mechanism is neglected in the extensively-used CF theory). The calculated results are reasonably consistent with the experimental values. The calculations show that for the exact calculations of g factors of high valence state d？？？？n？？ ions in crystals, the contributions due to CT mechanism should also be considered. The local structure of (MoO？？？？4？？)？？？？3？？？？ ？？Symbolm@@ center is also estimated from the calculation