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A Quantum Chemical Approach to Cohesive Properties of NiO

Klaus Doll·Michael Dolg·Peter Fulde·Hermann Stoll
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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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Klaus Doll, Michael Dolg, Peter Fulde, Hermann Stoll. 1997-03-24. A Quantum Chemical Approach to Cohesive Properties of NiO. https://doi.org/10.1103/physrevb.55.10282

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