掺V3+离子的ZnS晶体局部结构与光谱和顺磁共振(EPR)参量有关联.根据Sugano-Tanabe方案建立了d2/8电子强场45×45阶完全能量矩阵,由自旋哈密顿理论推导了EPR参量的计算公式,通过点荷-偶极子模型得到了离子簇局部Td对称结构与晶场参量的关系,基于半自洽场d轨道和完全对角化方法,从局部结构统一解释了ZnS:V3+的光谱和顺磁g因子,计算结果与实验符合.计算结果表明,ZnS:V3+的光谱和EPR谱可以在晶体场理论框架内得到理解.
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