A Quantum Chemical Approach to Cohesive Properties of NiO

TL;DR

This paper uses advanced quantum chemical methods to accurately calculate the cohesive properties of NiO, highlighting the importance of electron correlations and van der Waals interactions in determining its structural and magnetic characteristics.

Contribution

It extends ab-initio quantum chemical approaches to transition metal oxides with partially filled d-bands, improving the understanding of their cohesive properties.

Findings

Good agreement with experimental cohesive energy

Correlation effects stabilize the magnetic ground state

Van der Waals interactions influence lattice constant deviations

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.