LARGE UNIT-CELL SEMI-EMPIRICAL MOLECULAR-ORBITAL APPROACH TO THE PROPERTIES OF SOLIDS .2. COVALENT MATERIALS - DIAMOND AND SILICON

被引：66

作者：

HARKER, AH

LARKINS, FP

机构：

[1] Theoretical Physics Division, AERE, Harwell, Didcot

来源：

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS | 1979年 / 12卷 / 13期

关键词：

D O I：

10.1088/0022-3719/12/13/014

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

For pt.I see ibid., vol.12, p.2487 (1979). Some properties of diamond and silicon crystals have been calculated using a large unit cell-complete neglect of differential overlap (LUC-CNDO) crystal orbital approach. The dependence of the predictions on the parameter set chosen, on the size and shape of the large unit cell and on the cut-off distance for atomic interactions has been investigated. The results obtained for the perfect solid with a near-optimum parameter set are, in general, in good agreement with experimental values.

引用

页码：2497 / 2508

页数：12

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