Effective Band Structure of Correlated Materials - The Case of VO2

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Abstract
Vanadium dioxide, VO2, and its metal-insulator transition at T=340K continues 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, Phys. Rev. Lett., 94, 026404 (2005)] 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 VO2, 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 (LDA) band structure. We find that in the M1 phase life-time 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 satisfactory reproduce the fully interacting one-particle spectrum, acting as a scissors operator which pushes the a1g bonding and egp bands apart and, thus, opening the gap.
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