Abstract A scheme is presented to estimate the magnetic hyperfine field due to orbital and spin current densities of 3d transition metal free ion and in a crystal field. Orbital and spin contributions to magnetic hyperfine fields of most of the 3d transition metal free ions are presented. The application of the formulae offered is tested on the ground state of the free ion Fe 2 + and when this ion is in the compound FeF 2 . The estimated orbital and spin contributions to magnetic hyperfine fields of Fe 2 + free ion are in good agreement with previously measured and estimated in the literature. The values of estimated orbital and spin contributions to magnetic hyperfine fields of Fe 2 + in FeF 2 compound depend on the effective 〈 r eff - 3 〉 values of the 〈 r - 3 〉 . The 〈 r eff - 3 〉 = 3.0 a.u. produces values of orbital and spin contribution to magnetic hyperfine fields that are also in good agreement with the measured and estimated ones in the literature.

中文翻译：

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轨道和自旋对 3d 过渡金属离子超精细磁场的贡献

摘要 提出了一种估计由 3d 过渡金属自由离子和晶体场中的轨道和自旋电流密度引起的超精细磁场的方案。介绍了大多数 3d 过渡金属自由离子对超精细磁场的轨道和自旋贡献。所提供公式的应用是在自由离子 Fe 2 + 的基态以及该离子处于化合物 FeF 2 中时进行测试的。估计的轨道和自旋对 Fe 2 + 自由离子磁性超精细场的贡献与先前在文献中测量和估计的非常一致。FeF 2 化合物中Fe 2 + 超精细磁场的估计轨道和自旋贡献值取决于< r - 3 > 的有效< r eff- 3 > 值。〈 r eff - 3 〉 = 3.0 au