The structural, elastic and thermodynamical properties of zinc-blend structure InN from first principles

被引：10

作者：

Hou, Hai-Jun ^{[1
]}

Zhu, Shi-Fu ^{[1
]}

Zhao, Bei-Jun ^{[1
]}

Yu, You ^{[1
]}

Zhang, Shun-Ru ^{[1
]}

Xie, Lin-Hua ^{[2
]}

机构：

[1] Sichuan Univ, Dept Mat Sci, Chengdu 610064, Peoples R China

[2] Sichuan Normal Univ, Inst Solid State Phys, Sch Phys & Elect Engn, Chengdu 610065, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2012年 / 407卷 / 03期

关键词：

InN; Structural; Elastic constant; Thermodynamic properties; HARMONIC DEBYE MODEL; PHASE-TRANSITION; HIGH-PRESSURE; AB-INITIO; GAN; CONSTANTS; ALN; STABILITY; CRYSTALS; 1ST-PRINCIPLES;

D O I：

10.1016/j.physb.2011.11.007

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

A theoretical study of the structural, elastic and thermodynamic properties of the cubic zinc-blende (ZB) structure InN are presented in this paper by performing first principles calculations within local density approximation. The values of lattice constant, bulk modulus and its pressure derivatives and elastic constants are in excellent agreement with the available experimental data and other theoretical results. It is found that the ZB structure MN should be unstable above 20 GPa mechanically. The pressure and temperature dependencies of the bulk modulus, the heat capacity and the thermal expansion coefficient and the entropy S, as well as the Gruneisen parameter are obtained by the quasiharmonic Debye model in the ranges of 0-1500 K and 0-25 GPa. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：408 / 411

页数：4

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