Metal-insulator transition in the double perovskites

Abstract

We construct an effective Hamiltonian for the motion of electrons among the transition metal ions of ordered double perovskites like Sr2FeMoO6. in which strong intra-atomic Coulomb repulsion U is present in only one of the inequivalent transition metal sites. Using a slave-boson formalism, we construct a phase diagram which describes a charge transfer transition between insulating and metallic behavior as the parameters of the model are changed. The parameters for Sr2FeMoO6 are estimated from first-principles calculations and a transition to the insulating state with negative pressure is obtained.