Empirical bond-order potential for semiconductors

被引：44

作者：

Conrad, D ^{[1
]}

Scheerschmidt, K ^{[1
]}

机构：

[1] Max Planck Inst Microstruct Phys, D-06120 Halle, Germany

来源：

PHYSICAL REVIEW B | 1998年 / 58卷 / 08期

关键词：

D O I：

10.1103/PhysRevB.58.4538

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

An empirical bond-order potential for semiconductors is developed. The total energy is expressed as the sum of contributions of individual bonds weighted by a bond-order term. For the bond-order term the tight binding second moment approximation is used. The application to silicon in its diamond structure gives results comparable to those obtained with the Tersoff potential. A parameter set for GaAs is proposed yielding elastic constants and surface and defect properties in good agreement with experimental and quantum mechanical results. Because of its generality and small number of fitting parameters, the potential is easy to apply to a wide range of semiconducting materials.

引用

页码：4538 / 4542

页数：5

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