A Quantum Chemical Approach to Cohesive Properties of NiO

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.

arXiv commentLaTeX, 8 pages, 2 figures, accepted by Phys. Rev. B

References in corpus (5)

• Density functional theory using an optimized exchange-correlation potential
• Cohesive energies of cubic III-V semiconductors
• Correlation effects in ionic crystals: I. The cohesive energy of MgO
• Electron correlations for ground state properties of group IV semiconductors
• Correlation effects in MgO and CaO: Cohesive energies and lattice constants

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• A Hartree-Fock ab initio band-structure calculation employing Wannier-type orbitals
• On the ground state of solids with strong electron correlations