Synergy of van der Waals and self-interaction corrections in transition metal monoxides

Abstract

Density functional theory in principle predicts correct ground-state properties for all materials. However, the rocksalt structure of MnO has been obtained only by the high-level random phase approximation and diffusion Monte Carlo (DMC). Here, we propose and test for MnO, FeO, CoO, and NiO that a semilocal density functional can solve this problem by properly including both self-interaction and van der Waals corrections. The importance of the latter was previously unanticipated. The MnO structural energy difference from SCAN+rVV10+U agrees well with that from DMC. Here SCAN is a recent semilocal exchange-correlation functional, rVV10 is the revised Vydrov-Van Voorhis long-range van der Waals correction, and the onsite Hubbard U is taken from linear response.