Theoretical Calculation of Zero-Field Splitting Parameters for Mn2+ in Potassium Hydrogen Sulphate,Applied Magnetic Resonance

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Theoretical Calculation of Zero-Field Splitting Parameters for Mn2+ in Potassium Hydrogen Sulphate
Applied Magnetic Resonance ( IF 1.1 ) Pub Date : 2022-04-29 , DOI: 10.1007/s00723-022-01475-x
Awadhesh Kumar Yadav ₁ , Upendra Mani Tripathi ₁ , Ram Kripal ₁

Affiliation

Zero-field splitting (ZFS) parameters D and E are calculated using the superposition model (SPM) for Mn²⁺ ion in potassium hydrogen sulphate (KHS) single crystal. The ZFS parameters D = 59.4 × 10^–4 cm⁻¹ and E = 8 × 10^–4 cm⁻¹ obtained are compared with the experimental values for substitutional site of Mn²⁺ ion. The SPM provide ZFS parameters similar to those of experimental ones. This supports the result of experimental study that the impurity ion occupies substitutional K⁺ site in KHS.

中文翻译：

硫酸氢钾中Mn2+零场分裂参数的理论计算

使用硫酸氢钾 (KHS) 单晶中 Mn ²⁺离子的叠加模型 (SPM) 计算零场分裂 (ZFS) 参数D和E。将获得的 ZFS 参数D = 59.4 × 10 ^–4 cm ^-1和E = 8 × 10 ^–4 cm ^{-1与 Mn}²⁺离子的置换位点的实验值进行比较。SPM 提供类似于实验参数的 ZFS 参数。这支持了实验研究的结果，即杂质离子占据了KHS中的置换K ^+位点。

更新日期：2022-04-29

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