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在统一配体场耦合图像的基础上,构造了d4电子组态过渡金属离子在强场图像下包括所有自旋状态的210×210维完全能量矩阵.通过对角化完全能量矩阵,研究了Cr2+掺杂ZnS的局域晶格结构和Jahn-Teller能.理论计算结果与实验值符合非常好.同时,还研究了Cr2+掺杂ZnS后体系自旋单态对零场分裂参量的贡献.结果表明:自旋单态对二阶零场分裂参量D的贡献可以忽略,但是对于四阶零场分裂参量a和F的贡献却不能忽略.
Based on the unified image of coupled ligand field, a 210 × 210-dimensional complete energy matrix including all spin states of d4 transition metal ions in strong confinement image was constructed. By diagonalizing the complete energy matrix, The local lattice structure and the Jahn-Teller energy of ZnS doping with ZnS are in good agreement with each other.It is in good agreement with the experimental data that the theoretical calculation results show that the spinomorphism of Cr2 + doped ZnS contributes to the zero- : The contribution of spin singlet to the second-order zero-field splitting parameter D is negligible, but the contribution of fourth-order zero-field splitting parameters a and F can not be neglected.