原子与分子物理学报2012，Vol.29Issue(4)：682-688,7.DOI:10.3969/j.issn.1000-0364.2012.04.022
C轴压力下ZnO晶体结构及电子性质的第一性原理研究
Structure and electronic properties of ZnO crystal under C-axis pressure by first principles study
摘要
Abstract
In this article, the first-principles method based on the density functional theory (DFT) was employed to investigate the structural and electronic properties of ZnO under unixial pressure along c-axis. It was found that the properties of ZnO crystal are very sensitive to the applied pressures. When pressure increases from 0 to 6 GPa, both energy band gap and lattice parameters show nearly linearly changes against pressure. At higher pressures (6 GPa to 10 GPa), a graphitelike phase with a structure between Wurtzite and high pressure NaCl phase occurs. Accordingly, significant changes in crystal structures and energy band structures were also observed in association with this phase transition.关键词
氧化锌/压力/电子结构/第一性原理Key words
ZnO, pressure, electronic structure, first-principles分类
信息技术与安全科学引用本文复制引用
巩纪军,曾敏,秦明辉,赵红波,高兴森,熊予莹,刘俊明..C轴压力下ZnO晶体结构及电子性质的第一性原理研究[J].原子与分子物理学报,2012,29(4):682-688,7.基金项目
国家自然科学基金(51072061,51031004) （51072061,51031004）
