Construction of microscopic model for f-electron systems on the basis of j-j coupling scheme

Abstract

We construct a microscopic model for f-electron systems, composed of f-electron hopping, Coulomb interaction, and crystalline electric field (CEF) terms. In order to clarify the meaning of one f-electron state, here the j-j coupling scheme is considered, since the spin-orbit interaction is generally large in f-electron systems. Thus, the f-electron state at each site is labelled by $μ$, namely, the z-component of total angular momentum j. By paying due attention to f-orbital symmetry, the hopping amplitudes between f-electron states are expressed using Slater's integrals. The Coulomb interaction terms among the $μ$-states are written by Slater-Condon or Racah parameters. Finally, the CEF terms are obtained from the table of Hutchings. The constructed Hamiltonian is regarded as an orbital degenerate Hubbard model, since it includes two pseudo-spin and three pseudo-orbital degrees of freedom. For practical purposes, it is further simplified into a couple of two-orbital models by discarding one of the three orbitals. One of those simplified models is here analyzed using the exact diagonalization method to clarify ground-state properties by evaluating several kinds of correlation functions. Especially, the superconducting pair correlation function in orbital degenerate systems is carefully calculated based on the concept of off-diagonal long-range order. We attempt to discuss a possible relation of the present results with experimental observations for recently discovered heavy fermion superconductors CeMIn$_5$ (M=Ir, Co, and Rh), and a comprehensive scenario to understand superconducting and antiferromagnetic tendencies in the so-called ``115'' materials such as CeMIn$_5$, UMGa$_5$, and PuCoGa$_5$ from the microscopic viewpoint.