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

被引：92

作者：

DOLL, K ^{[1
]}

DOLG, M ^{[1
]}

FULDE, P ^{[1
]}

STOLL, H ^{[1
]}

机构：

[1] UNIV STUTTGART,INST THEORET CHEM,D-70550 STUTTGART,GERMANY

来源：

PHYSICAL REVIEW B | 1995年 / 52卷 / 07期

关键词：

D O I：

10.1103/PhysRevB.52.4842

中图分类号：

T [工业技术];

学科分类号：

08 ;

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.

引用

页码：4842 / 4848

页数：7

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