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

Haowei Peng, John P. Perdew
2017 Physical review B  
Density functional theory in principle predicts correct ground-state properties for all materials. However, the rock-salt structure of MnO has been obtained only by 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
more » ... energy difference from SCAN+rVV10+U (with U from linear response) agrees well with that from DMC.
doi:10.1103/physrevb.96.100101 fatcat:b72wmad6ineotf6l2bxgbe2hmu