We present a first-principles study of ${\text{VO}}_2$ in the rutile and monoclinic $\left(M_1\right)$ phases by means of all-electron full-potential linear muffin-tin orbital GW calculation. Full frequency dependence and off-diagonal matrix elements of the self-energy are taken into account. As a result of dynamical correlations, a satellite structure is found above the $t_{2g}$ quasiparticle peak, although not below, in both the rutile and monoclinic phases. For the monoclinic structure, the insulating state is not obtained within the usual one-shot GW calculation. We have performed a simplified “self-consistent” GW scheme by adding a uniform shift to the conduction-band levels and recalculating the quasiparticle wave functions accordingly. An insulating solution with a gap of approximately 0.6 eV is obtained, in agreement with experiments.

• Received 7 April 2008

DOI:https://doi.org/10.1103/PhysRevB.78.075106