CORRELATION-ENERGY OF DIAMOND

被引：372
|
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.
引用
收藏
页码：6700 / 6704
页数：5
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