THE CORRELATION-ENERGY OF CRYSTALLINE SILICON

被引：241

作者：

STOLL, H

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 191卷 / 06期

关键词：

D O I：

10.1016/0009-2614(92)85587-Z

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The correlation energy of crystalline silicon is determined by means of increments obtained in ab initio calculations for localized Si-Si bond orbitals and for pairs and triples of such bonds. The resulting correlation contribution to the cohesive energy is 0.095 au per unit cell, which is almost-equal-to 86% of the experimental value.

引用

页码：548 / 552

页数：5

共 25 条

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