Quantum chemical approach to cohesive properties of NiO

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Abstract
We apply ab initio quantum chemical methods to calculate correlation effects on cohesive properties of NiO, thereby extending a recently proposed 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 level is mainly due to van der Waals–like interactions. Correlations enhance the stability of the magnetic ground state found at the Hartree-Fock level.
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