Cu_(0.5)Zr_2(PO_4)_3中Cu^(2+)离子中心各向异性g因子研究

Theoretical explanation of the anisotropic g factors for Cu^(2+) center in Cu_(0.5)Zr_2(PO_4)_3 crystal

采用3d9离子斜方对称g因子的高阶微扰公式计算了Nasico型晶体Cu0.5Zr2(PO4)3中Cu2+离子中心各向异性g因子(gx,gy,gz),其中斜方晶场参量由重叠模型并联系晶体中Cu2+离子所处的局部结构确定。研究表明,晶体中Cu2+离子中心配体八面体平面键角相比理想斜方对称的90°要小10°左右,由此所得的因子计算结果与实验符合较好。

The anisotropic g factors （ gx, gy, gz ） for the rhombic Cu2. center in Nasico type Cu0 ~ Zr2 （ PO4 ） 3 crystal were theoretically investigated by using the high-order formulas of these parameters for a 3d9 ion in rhombically elonga- ted octahedral. The rhornbic field parameters in these formulas were determined from the superposition model and the local geometry for Cu^（2＋） center. The result shows that the planar bond angle is about 10° smaller than the ideal 90° in orthorhombic D2h symmetry for Cu^（2＋） center in crystal and the theoretical g factors based on the above angular are in good agreement with the experimental data.