QUANTUM-CHEMICAL APPROACH TO COHESIVE PROPERTIES OF NIO

We apply ab initio quantum chemical methods to calculate correlation e ffects on cohesive properties of NiO, thereby extending a recently pro posed scheme to transition-metal oxides with partially filled d bands. We obtain good agreement with experiment for the cohesive energy and show that the deviation of the lattice constant at the Hartree-Fock le vel is mainly due to van der Waals-like interactions. Correlations enh ance the stability of the magnetic ground state found at the Hartree-F ock level.