CORRELATION-ENERGY OF DIAMOND

被引：374

作者：

STOLL, H

机构：

[1] Institut für Theoretische Chemie, Universität Stuttgart, 7000 Stuttgart 80

来源：

PHYSICAL REVIEW B | 1992年 / 46卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.46.6700

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The correlation energy of diamond is determined by means of increments obtained in ab initio calculations for localized C-C bond orbitals and for pairs and triples of such bonds. The resulting correlation contribution to the cohesive energy is -0.129 a.u., which is approximately 85% of the experimental value.

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页码：6700 / 6704

页数：5

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