Self-energy corrections in VO2 within a model GW scheme

Abstract

We discuss the electronic properties of VO2 in its monoclinic, insulating phase, by comparing the results of quasiparticle band structure calculations obtained within a model GW scheme with those of both LDA calculations and available experiments. Our calculations are based on the full-potential-linearized-augmented-plane-wave method. We obtain the correct energy gap for this compound and a density of states consistent with photoemission results. Moreover, we show that model GW calculations reproduce satisfactorily the imaginary part of the dielectric constant as obtained by optical and EELS measurements. [S0163-1829(99)11147-0].