期刊
SOLID STATE SCIENCES
卷 12, 期 5, 页码 665-669出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.solidstatesciences.2008.12.002
关键词
Ab-initio calculations; Elastic properties; Transition pressure; Bulk moduli; Phase transition
Group III-nitrides are of great interest in both fundamental sciences and technical application. Most of the common nitrides are well known as hard and wide band gap semiconductor materials. In general they have been studied in zinc-blende and wurtzite phases. In this paper, we focus our attention to structural, electronic, phase transition and elastic properties of aluminum nitride (AlN) in zinc-blende and rock-salt phases. A little work has been reported either theoretically or experimentally on elastic and electronic properties of AlN; especially in RS phase. All the calculations are performed using the full-potential linearized augmented plane-wave approach plus local orbitals within the framework of density functional theory as implemented in the Wien2k code. The generalized gradient approximation based on the Perdew-Burke-Ernzerhof is used for the exchange and correlation functional. We determine the full set of first order elastic constants, C-11, C-12 and C-44 at zero pressure to confirm the mechanical stability and hardness, which have not been established either experimentally or theoretically for RS phase. In the study obvious phase transition from ZB phase to RS phase due to pressure effect has been obtained at 12.75 GPa. (C) 2008 Elsevier Masson SAS. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据