BeAl_2O_4:Cr^(3+)的能谱及R_1和R_2线压力移位的理论计算

Theoretical calculation of the optical spectra and pressure-induced R_1-and R_2-line shifts for BeAl_2O_4:Cr^(3+)

采用强场方案和三角基,通过对角化三角畸变立方场的d^3电子组态完全能量矩阵,拟合得到BeAl_2O_4:Cr^(3+)的能谱和波函数.利用获得的波函数,计算出了基态g因子和R_1、R_2线能谱压致移位值,计算值和实验结果相符合.各参数对能级压力移位率的影响也被定量计算,揭示了R_1和R_2线压力移位的物理起源.

By diagonalizing the complete energy matrix based on the strong-field scheme and the trigonal bases for d3 ions in a trigonally distorted cubic-field, the energy spectra and wavefunctions of BeAl2 O4 ： Cr3＋ have been calculated. By using the wavefunctions, the g factors of the ground state and the pressure-induced shifts （PS） of the R1 and R2 lines have been evaluated and the calculated results are all in agreement with the experimental data. The contributions to the rates of pressure-induced shift from various parameters are calculated. The physical origins of pressure-induced shifts （PS） of the R1 and R2 lines have been clearly and quantitatively shown.