Pressure effect on phonon modes in gallium nitride: a molecular dynamics study

被引：29

作者：

Aouas, MR

Sekkal, W

Zaoui, A

机构：

[1] Int Ctr Theoret Phys, Condensed Matter Grp, I-34014 Trieste, Italy

[2] Univ Sidi Bel Abbes, Computat Mat Sci Lab, Sidi Bell Abbes 22000, Algeria

来源：

SOLID STATE COMMUNICATIONS | 2001年 / 120卷 / 9-10期

关键词：

optical properties; phase transitions; phonons;

D O I：

10.1016/S0038-1098(01)00382-9

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

An atomistic simulation based on the Buckingham potential is investigated in order to describe the phonon behaviour in the wurtzite, zinc-blende, rocksalt and NiAs structures in gallium nitride. The obtained results show the presence of soft modes in the wurtzite structure, with a negative pressure coefficient of the E-2 (low) mode, in good agreement with experimental results. Our calculations are extended to predict the dynamical properties of the zinc-blende, rocksalt and NiAs phases such as the evaluation of the pressure coefficient and the Gruneisen parameter for each mode. (C) 2001 Elsevier Science Ltd. All rights reserved.

引用

页码：413 / 418

页数：6

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