Derivation of low-energy Hamiltonians for heavy-fermion Materials (2408.10964v2)

Abstract: By utilizing a multi-orbital periodic Anderson model with parameters obtained from \textit{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 $4f^0$ and magnetic $4f^2$ virtual states, and its accuracy is confirmed through comparison with experimental data obtained from CeIn$_3$. 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 $4f$ 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.