By utilizing a multiorbital periodic Anderson model with parameters obtained from ab initio band structure calculations, combined with degenerate perturbation theory, we derive effective Kondo-Heisenberg and spin Hamiltonians that capture the interaction among the effective magnetic moments. This derivation encompasses fluctuations via both nonmagnetic 4⁢𝑓0 and magnetic 4⁢𝑓2 virtual states, and its accuracy is confirmed through comparison with experimental data obtained from CeIn3. The significant agreement observed between experimental results and theoretical predictions underscores the potential of deriving minimal models from first-principles calculations for achieving a quantitative description of 4⁢𝑓 materials. Moreover, our microscopic derivation unveils the underlying origin of anisotropy in the exchange interaction between Kramers doublets, shedding light on the conditions under which this anisotropy may be weak compared to the isotropic contribution.

中文翻译：

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重费米子材料的低能哈密顿量推导


通过利用多轨道周期性 Anderson 模型及其从头对频带结构计算中获得的参数，结合简并微扰理论，我们推导出了有效的 Kondo-Heisenberg 和自旋哈密顿量，以捕获有效磁矩之间的相互作用。这种推导包括通过非磁性 4f0 和磁性 4f2 虚拟状态的波动，通过与从 CeIn3 获得的实验数据进行比较来证实其准确性。在实验结果和理论预测之间观察到的显着一致性强调了从第一性原理计算中得出最小模型以实现 4f 材料的定量描述的潜力。此外，我们的微观推导揭示了 Kramers 双峰之间交换相互作用中各向异性的根本原因，阐明了与各向同性贡献相比，这种各向异性可能较弱的条件。