Combining dynamical mean-field theory and realistic bandstructure of V2O3

Abstract

Recent neutron scattering experiments on V2O3 show that the magnetic fluctuations on the metallic side of the antiferromagnetic metal-insulator transition are not related to the spin structure of the insulator, but rather to the bandstructure-driven spin-density wave phase of the doped system V(2-y)O3. We calculate these magnetic fluctuations starting from a Slater-Koster bandstructure and incorporating the correlation effects through the dynamical mean-field theory (DMFT). Our results demonstrate that the magnetic properties of the paramagnetic metallic phase are dominated by the Fermi surface topology. On the other hand, the electron-electron interaction drives the paramagnetic metal-insulator transition in V2O3. The transition to the antiferromagnetic insulator by virtue of orbital ordering is discussed in the framework of the DMFT.