期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 48, 期 4, 页码 768-772出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2010.03.028
关键词
Gallium nitride; Aluminum nitride; First-principles calculation; Pressure; Phase transformation
资金
- Division of Materials Sciences and Engineering, Office of Basic Energy Sciences, US Department of Energy [DE-AC05-76RL01830]
Ab initio total energy calculations have been carried out to study pressure-induced wurtzite and zinc-blende to rocksalt phase transformation in AlN and GaN. The effects of d electrons on the phase transition pressure and pressure coefficients of band gap have been studied. It is shown that the presence of Ga 3d electrons do have a certain effect on the transition pressure, while other factors such as the variation of charge distribution with pressure should also be considered to explain the higher phase transition pressure for GaN than AlN. Our calculations also show that Ga 3d electrons affect the pressure coefficients of band gap slightly. (C) 2010 Elsevier B.V. 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