Simulations of GaN using an environment-dependent empirical tight-binding model

被引：22

作者：

Boucher, DE ^{[1
]}

DeLeo, GG ^{[1
]}

Fowler, WB ^{[1
]}

机构：

[1] Lehigh Univ, Dept Phys, Bethlehem, PA 18015 USA

来源：

PHYSICAL REVIEW B | 1999年 / 59卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.59.10064

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have: developed an empirical, total-energy tight-binding model for gallium nitride which we have used in molecular-dynamics simulations of the bulk material as well as several native point defects. The Ga-N and N-N interactions are treated using the standard two-center approximation whereas the Ga-Ca interactions contain three-body effects that make these interactions sensitive to:tbe local environment of the Ga atoms, thus making the model more transferrable than a strictly two-center model. The parameters of this model provide a good fit to experimental data and ab initio calculations. [S0163-1829(99)06415-2].

引用

页码：10064 / 10070

页数：7

共 29 条

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