CORRELATION-EFFECTS IN IONIC-CRYSTALS - THE COHESIVE ENERGY OF MGO

Article

关键词: CONFIGURATION-INTERACTION CALCULATIONS;    ALKALINE-EARTH OXIDES;    GAUSSIAN-BASIS SETS;    COUPLED-CLUSTER;    WAVE-FUNCTIONS;    MOLECULAR CALCULATIONS;    ELECTRONIC-STRUCTURE;    CORE-POLARIZATION;    ATOMS;    GRAPHITE;   

DOI  :  10.1103/PhysRevB.52.4842

来源: SCIE

【 摘 要 】

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 bulb MgO. This way approximately 96% of the experimental cohesive energy of the MgO crystal is recovered. It is shown that only about 60% of the correlation contribution to the cohesive energy is of intraionic origin, the remaining part being caused by van der Waals-like interionic excitations.

【 授权许可】

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