【摘要】 本文采用基于密度泛函理论(DFT)的第一性原理方法对ZnO晶体在c轴取向压力作用下的晶体结构、电子结构的变化进行了研究.结果表明,当压力在0～6 GPa区间时,晶格参数呈线性变化,带隙随压力增大而增大,显示弹性应变特征;当压力从6 GPa增大到10 GPa的过程中,晶体结构有了较大变化,出现了介于常压下纤锌矿结构和等静压高压下NaCl结构之间的类石墨结构(Graphitelike structure).伴随着这一结构相变,ZnO的晶格参数,能隙和态密度等电子结构出现了较大跃变.更多还原

【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.更多还原