ZnS:Cr^(2+)中局域晶格结构和自旋单态对零场分裂参量的贡献

Local lattice structure and spin singlet contribution to zero-field splitting of ZnS:Cr^(2+)

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.

Using the unified ligand-field-coupling scheme,the 210×210 complete energy matrices including all the spin states for d4 configuration transition metal ions are constructed within a strong field representation.By diagonalizing the complete energy matrices,the local lattice structure and the Jahn-Teller energy of Cr2＋ ions doped into ZnS are investigated.It is found that the theoretical results are in good agreement with the experimental data.Moreover,the contribution of the spin singlet to the zero-field splitting （ZFS） parameter of Cr2＋ ions doped into ZnS is also investigated.The results indicate that the spin singlet contribution to ZFS parameter D is negligible,but the contribution to ZFS parameters a and F may not be neglected.