论文部分内容阅读
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.
In this paper, the first principles of density functional theory (DFT) were used to study the crystal structure and electronic structure of ZnO crystals under the c-axis orientation pressure.The results show that when the pressure is in the range of 0 ~ 6 GPa , The lattice parameter changes linearly, and the bandgap increases with the increase of pressure, which shows the elastic strain. When the pressure increases from 6 GPa to 10 GPa, the crystal structure changes greatly, The graphite-like structure between the wurtzite structure and the NaCl structure under isostatic pressing is depressurized.With the phase transition of this structure, the electronic structure such as lattice parameter, energy gap and density of states appear more Great change.