First-principles calculations on elasticity of OsN2 under pressure

被引：39

作者：

Peng, Feng ^{[1
]}

Chen, Dong ^{[2
]}

Yang, Xiangdong ^{[3
]}

机构：

[1] Luoyang Normal Univ, Coll Phys & Elect Informat, Luoyang 471022, Peoples R China

[2] Xinyang Normal Univ, Sch Phys & Elect Engn, Xinyang 464000, Peoples R China

[3] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2009年 / 149卷 / 47-48期

基金：

中国国家自然科学基金;

关键词：

OsN2; First-principles; Pressure effect; Elasticity; CRYSTALS; INSTABILITIES; CONSTANTS; NITRIDES;

D O I：

10.1016/j.ssc.2009.09.028

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

First-principles calculations of the crystal structure and the elastic properties of OsN2 have been carried out with the plane-wave pseudopotential density functional theory method. The calculated values are in very good agreement with experimental data as well as with some of the existing model calculations. The dependence of the elastic constants c(ij), the aggregate elastic moduli (B, G, E), Poisson's ratio, and the elastic anisotropy on pressure has been investigated. Moreover, the variation of the Debye temperature and the compressional and shear elastic wave velocities with pressure P up to 60 GPa at 0 K have been investigated for the first time. (C) 2009 Elsevier Ltd. All rights reserved.

引用

页码：2135 / 2138

页数：4

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