用光谱和电子顺磁共振测量值来确定顺磁离子在晶体中的局部结构(英文)

DETERMINATION OF THE LOCAL STRUCTURE OF THE PARAMAGNETIC IONS IN CRYSTALS FROM THE OPTICAL AND EPR MEASUREMENTS *

推导了３ｄ５离子在Ｏｈ对称强场图象下包括Ｔｒｅｅｓ和Ｒａｃａｈ修正的全晶体场和自旋－轨道作用矩阵，并将该矩阵应用于ＫＭｇＦ３：Ｍｎ２＋和ＫＺｎＦ３：Ｍｎ２＋．计算结果支持用吸收光谱和电子顺磁共振测量数据确定局部结构，也支持一个近似等价的ＳＣＦ－ＭＯ模型计算．另外，作为一种予测，由ＣｓＣａＦ３：Ｍｎ２＋的光谱算得电子顺磁共振参量为ａ＝４．４７×１０４ｃｍ－１．

The complete crystal field and spin orbit interaction matrices including both the Trees and Racah correction terms in the strong field scheme are derived for 3d 5 ions in O h  symmetry. As the illustrations, the complete energy matrices have been applied to KMgF 3:Mn 2+ and KZnF 3:Mn 2+ . The results support the determination of the local structure through the optical absorption and the EPR measurements, and an approximately equivalent SCF MO calculation. In addition, as a prediction, from the optical spectrum calculation for CsCaF 3:Mn 2+ , the EPR parameter a has been derived to be 4.47×10 -4 cm -1 .