ABSTRACT The spin Hamiltonian parameters (SHPs), local structure and their composition dependences for impurity V4+ in xBaCl2-(30–x)BaO-68B2O3-2V2O5 (x = 0, 2, 5, 10 mol%) glasses are theoretically analyzed by using the perturbation formulae of SHPs for octahedral 3d1 clusters with tetragonal compression. The power law composition functions for the relevant quantities (covalency factor N, relative tetragonal compression ratio ρ, core polarisation constant κ and reduction factor H) suitably recur the experimental composition dependences of the SHPs for V4+. N shows the firstly fast and then slow decreasing trend, whereas ρ, κ and H exhibit the firstly fast and then slow increasing tendencies. The above composition dependences can be attributed to the modifications of the local structure and electron cloud distribution near the impurity V4+ due to the doped chlorine in participating in the formation and modification of the glasses network and mixed alkali effect.

中文翻译：

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不同 BaCl2 成分下 BaCl2-BaO-B2O3 玻璃中 v4+ 的自旋哈密顿参数和局部结构研究

摘要 通过使用理论分析了 xBaCl2-(30-x)BaO-68B2O3-2V2O5 (x = 0, 2, 5, 10 mol%) 玻璃中杂质 V4+ 的自旋哈密顿参数 (SHP)、局部结构及其组成依赖性四方压缩八面体 3d1 簇的 SHP 扰动公式。相关量的幂律组合函数（共价因子 N、相对四方压缩比 ρ、核心极化常数 κ 和折减因子 H）适当地重现了 V4+ 的 SHP 的实验组成依赖性。N 呈现先快后慢的下降趋势，而 ρ、κ 和 H 则呈现先快后慢的上升趋势。