An empirical potential for the calculation of the atomic structure of extended defects in wurtzite GaN

被引：81

作者：

Aïchoune, N ^{[1
]}

Potin, V ^{[1
]}

Ruterana, P ^{[1
]}

Hairie, A ^{[1
]}

Nouet, G ^{[1
]}

Paumier, E ^{[1
]}

机构：

[1] Inst Sci Mat & Rayonnement, LERMAT, UPRESA 6004 CNRS, F-14050 Caen, France

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2000年 / 17卷 / 2-4期

关键词：

Stillinger-Weber potential; energy; GaN; planar defect;

D O I：

10.1016/S0927-0256(00)00056-2

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The Stillinger-Weber potential has been parametrized for GaN with bond-type dependent parameters to allow efficient atomic simulations of large systems containing wrong, dangling and extra bonds. The input data for the fit are the experimental elastic constants of wurtzite structure and wrong bond energies deduced from ab initio calculation. The potential in then applied to zincblende structure and to planar defects. The predicted values an compared to experimental observation and previous computations. (C) 2000 Published by Elsevier Science B.V. All rights reserved.

引用

页码：380 / 383

页数：4

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