A Quantum Chemical Approach to Cohesive Properties of NiO

Details A Quantum Chemical Approach to Cohesive Properties of NiO A Quantum Chemical Approach to Cohesive Properties of NiO

1997-03-24

arxiv.org/abs/cond-mat/9703201v1

Physics

Condensed Matter

Materials Science

LaTeX, 8 pages, 2 figures, accepted by Phys. Rev. B

Scientific paper

10.1103/PhysRevB.55.10282

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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