LARGE UNIT-CELL SEMI-EMPIRICAL MOLECULAR-ORBITAL APPROACH TO THE PROPERTIES OF SOLIDS .1. GENERAL-THEORY

被引：73

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：

10.1088/0022-3719/12/13/013

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Two semiempirical crystal orbital schemes are outlined for the calculation of the properties of perfect and defective solids. Both use periodic boundary conditions with a large unit cell (LUC) to map special points of the Brillouin zone onto the point k=0. One method involves the complete neglect of differential overlap (LUC-CNDO), the other uses intermediate neglect of differential overlap (LUC-INDO). The determination of parameter sets for the elements is discussed.

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页码：2487 / 2495

页数：9

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