Elastic properties of zinc-blende GaN, AlN and InN from molecular dynamics

被引：44

作者：

Benkabou, F

Certier, M

Aourag, H

机构：

[1] UTBM, LERMPS, F-90010 Belfort, France

[2] Univ Djillali Liabes Sidi Bel Abbes, Dept Phys, Computat Mat Sci Lab, Sidi Bel Abbes 22000, Algeria

[3] UIT Mesures Phys, LPLI, Metz, France

来源：

MOLECULAR SIMULATION | 2003年 / 29卷 / 03期

关键词：

zinc-blende GaN; AlN; InN; molecular dynamics;

D O I：

10.1080/0892702021000049673

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：

Molecular dynamics calculations of the adiabatic elastic constants of group III-Nitrides for temperatures ranging from 300 to 900 K have been performed. The results show good agreement with first-principles calculations. The moduli decreased with increasing temperature. The structural properties of zinc-blende GaN, AIN and InN are reported. Good agreement between the calculated and experimental values of the lattice constant, the cohesion energy, and the bulk modulus and its derivative are obtained.

引用

页码：201 / 209

页数：9

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[1] EMPIRICAL CHEMICAL PSEUDOPOTENTIAL THEORY OF MOLECULAR AND METALLIC BONDING [J].