A Quantum Chemical Approach to Cohesive Properties of NiO

Preprint

24 March 1997

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.cond-mat/9703201

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.

Keywords

COHESIVE PROPERTIES
PROPERTIES OF NIO
QUANTUM CHEMICAL
METAL OXIDES
FOCK LEVEL
AB INITIO
HARTREE

All Related Versions

Version 1, 1997-03-24, ArXiv
Published version: Physical Review B, 55 (16), 10282.

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