Correlation effects in MgO and CaO: Cohesive energies and lattice constants
mtrl-th
2009-10-30 v1 chem-ph
Materials Science
Abstract
A recently proposed computational scheme based on local increments has been applied to the calculation of correlation contributions to the cohesive energy of the CaO crystal. Using ab-initio quantum chemical methods for evaluating individual increments, we obtain 80% of the difference between the experimental and Hartree-Fock cohesive energies. Lattice constants corrected for correlation effects deviate by less than 1% from experimental values, in the case of MgO and CaO.
Keywords
Cite
@article{arxiv.mtrl-th/9609001,
title = {Correlation effects in MgO and CaO: Cohesive energies and lattice constants},
author = {Klaus Doll and Michael Dolg and Hermann Stoll},
journal= {arXiv preprint arXiv:mtrl-th/9609001},
year = {2009}
}
Comments
LaTeX, 4 figures