High-Spin to Low-Spin and Orbital Polarization Transitions in Multiorbital Mott Systems

Abstract

We study the interplay of crystal field splitting and Hund coupling in a two-orbital model which captures the essential physics of systems with two electrons or holes in the e(g) shell. We use single site dynamical mean field theory with a recently developed impurity solver, which is able to access strong couplings and low temperatures. The fillings of the orbitals and the location of phase boundaries are computed as a function of Coulomb repulsion, exchange coupling, and crystal field splitting. We find that the Hund coupling can drive the system into a novel Mott insulating phase with vanishing orbital susceptibility. Away from half-filling, the crystal field splitting can induce an orbital selective Mott state.