Correlation effects in MgO and CaO: Cohesive energies and lattice constants

被引：65

作者：

Doll, K ^{[1
]}

Dolg, M ^{[1
]}

Stoll, H ^{[1
]}

机构：

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

来源：

PHYSICAL REVIEW B | 1996年 / 54卷 / 19期

关键词：

D O I：

10.1103/PhysRevB.54.13529

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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 similar to 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.

引用

页码：13529 / 13535

页数：7

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