Abstract
We address the long-standing mystery of the nonmagnetic insulating state of the intermediate valence compound SmB6. Within a combination of the local density approximation (LDA) and an exact diagonalization (ED) of an effective discrete Anderson impurity model, the intermediate valence ground state with the f-shell occupation = 5.6 is found for the Sm atom in SmB6.
This ground state is a singlet, and the first excited triplet state similar to 3 meV higher in the energy. SmB6 is a narrow band insulator already in LDA, with the direct band gap of similar to 10 meV.
The electron correlations increase the band gap which now becomes indirect. Thus, the many-body effects are relevant to form the indirect band gap, crucial for the idea of "topological Kondo insulator" in SmB6.
Also, an actinide analog PuB6 is considered, and the intermediate valence singlet ground state is found for the Pu atom. We propose that [ Sm, Pu]B-6 belong to a new class of the intermediate valence materials with the multi-orbital "Kondo-like" singlet ground-state.
Crucial role of complex spin-orbital f(n)-f(n+1) multiplet structure differently hybridized with ligand states in such Racah materials is discussed.