Molecular dynamics study of zinc-blende GaN, AlN and InN

被引：18

作者：

Benkabou, F

Aourag, H ^{[1
]}

Becker, PJ

Certier, M

机构：

[1] Univ Sidi Bel Abbes, Dept Phys, Computat Mat Sci Lab, Sidi Bel Abbes 22000, Algeria

[2] Ecole Cent Arts & Manufactures, F-92295 Chatenay Malabry, France

[3] Technopole Metz 2000, Dept Mesures Phys, Lab Spectrometrie Opt Mat, F-57078 Metz, France

来源：

MOLECULAR SIMULATION | 2000年 / 23卷 / 4-5期

关键词：

semiconductors; Tersoff potential; lattice constants; cubic elastic constants;

D O I：

10.1080/08927020008025376

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present a result of the molecular dynamics calculations with used a three-body empirical Tersoff potential. The parameters of the Tersoff potential are determined for nitride compound semiconductors such as GaN, AIN and InN. The structural and thermodynamic properties of GaN, AIN and InN in zinc-blende structure are presented. We report the equilibrium lattice constants, the bulk moduli, the cubic elastic constants, thermal expansion coefficient and specific heat. Good agreement is obtained with recent experimental and theoretical results for all constants.

引用

页码：327 / 341

页数：15

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