Effective band structure of correlated materials: the case of VO(2).

Vanadium dioxide VO(2) and its metal-insulator transition at T = 340 K continue to receive considerable interest. The question whether the physics of the insulating low-temperature phase is dominated by the Mott or the Peierls scenario, i.e. by correlation or band effects, is still under debate. A recent cluster dynamical mean field theory calculation (Biermann et al 2005 Phys. Rev. Lett. 94 026404) suggests a combination of both effects, characterizing the transition as of a correlation-assisted Peierls type. In this paper we present a detailed analysis of the excitation spectrum of the insulating M1 phase of VO(2), based on this calculation. We implement a scheme to analytically continue self-energies from Matsubara to real frequencies, and study the physics of the strong interactions, as well as the corresponding changes with respect to the density functional theory band structure within the local density approximation (LDA). We find that in the M1 phase lifetime effects are rather negligible, indeed allowing for an effective band structure description. A frequency-independent but orbital-dependent potential, constructed as an approximation to the full cluster dynamical mean field self-energy, turns out to satisfactorily reproduce the fully interacting one-particle spectrum, acting as a scissors operator which pushes the a(1g) bonding and e(g)(π) bands apart and, thus, opens the gap.