A Quantum Chemical Approach to Cohesive Properties of NiO
Materials Science
2009-10-30 v1
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 -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
Cite
@article{arxiv.cond-mat/9703201,
title = {A Quantum Chemical Approach to Cohesive Properties of NiO},
author = {Klaus Doll and Michael Dolg and Peter Fulde and Hermann Stoll},
journal= {arXiv preprint arXiv:cond-mat/9703201},
year = {2009}
}
Comments
LaTeX, 8 pages, 2 figures, accepted by Phys. Rev. B