Theoretical Studies of Energy Spectra and g Factors of Cr3＋-Doped YAl3（BO3）4

与 strong-fieid 计划和三角的底，由 diagonalizing，在一个三角形联盟者的完全的 d~3 精力矩阵弄歪立方地， YAl_3 (BO_3 )_4 的精力系列 andwavefunctions :Cr~(3+) 被计算了。关于从各种各样的参数的层次的各种各样的参数和贡献的层次的变化的率被计算，并且各种各样的层次或裂口的物理起源叮当响清楚地是并且显示出的份量上。由使用波浪，功能从 diagonalizing 获得了完全的精力矩阵， YAl_3 (BO_3 )_4 的扎根的状态的 g 因素:Cr~(3+) 被评估了。Thecalculated 结果在对的好同意光光谱并且 EPR 试验性的数据。在 Cr~(3+) 和 ligands (O~(2-)) 之间结合是离子的，这被表明。

With the strong-field scheme and trigonal bases, by diagonalizing the complete d^3 energy matrix in a trigonally distorted cubic-field, the energy spectra and wavefunctions of YAl3（BO3）4：Cr^3＋ have been calculated. The rates of change of levels with respect to various parameters and the contributions to levels from various parameters are calculated, and the physical origins of various levels or splittings have been clearly and quantitatively shown. By using the wavefunctions obtained from diagonalizing the complete energy matrix, the g factors of the ground state of YAl3 （BO3 ）4;Cr^3＋ have been evaluated. The calculated results are in good agreement with the optical-spectral and EPR experimental data. It is demonstrated that the bonding between Cr^3＋ and ligands （O^2-） is ionic.