Ab initio derivation of correlated superatom model for potassium loaded zeolite A

Abstract

We derive an effective low-energy Hamiltonian for potassium loaded zeolite A, a unique ferromagnet from nonmagnetic elements. We perform ab initio density functional calculations and construct maximally localized Wannier functions for low-energy states made from potassium s electrons. The resulting Wannier orbitals, spreading widely in the alminosilicate cage, are found to be the superatomic s and p orbitals in the confining potential formed by the host cage. We then make a tight-binding model for these superatomic orbitals and introduce interaction parameters such as the Hubbard U. After mean-field calculations for the effective model, we find that ab initio spin density functional results are well reproduced by choosing appropriate sets of the interaction parameters. The interaction parameters turn out to be as large as the band width, ~0.5 eV, indicating the importance of electron correlation, and that the present system is an interesting analog of correlated multi-orbital transition metal oxides. © 2011 The Physical Society of Japan.