Correlation effects in ionic crystals: I. The cohesive energy of MgO
Condensed Matter
2009-10-28 v1
Abstract
High-level quantum-chemical calculations, using the coupled-cluster approach and extended one-particle basis sets, have been performed for (Mg2+)n (O2-)m clusters embedded in a Madelung potential. The results of these calculations are used for setting up an incremental expansion for the correlation energy of bulk MgO. This way, 96% of the experimental cohesive energy of the MgO crystal is recovered. It is shown that only 60% of the correlation contribution to the cohesive energy is of intra-ionic origin, the remaining part being caused by van der Waals-like inter-ionic excitations.
Keywords
Cite
@article{arxiv.cond-mat/9506009,
title = {Correlation effects in ionic crystals: I. The cohesive energy of MgO},
author = {Klaus Doll and Michael Dolg and Peter Fulde and Hermann Stoll},
journal= {arXiv preprint arXiv:cond-mat/9506009},
year = {2009}
}
Comments
LaTeX, 20 pages, no figures