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Correlation effects in ionic crystals: I. The cohesive energy of MgO

Klaus Doll·Michael Dolg·Peter Fulde·Hermann Stoll
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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.

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Klaus Doll, Michael Dolg, Peter Fulde, Hermann Stoll. 1995-06-02. Correlation effects in ionic crystals: I. The cohesive energy of MgO. https://doi.org/10.1103/physrevb.52.4842

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